# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_1-8CH3OH-298K
_database_code_depnum_ccdc_archive 'CCDC 2183791'
loop_
_audit_author_name
_audit_author_address
'jia shuwen'
;Central China Normal University
China
;
_audit_update_record             
;
2023-12-28 deposited with the CCDC.	2024-01-09 downloaded from the CCDC.
;
_audit_creation_date             2023-12-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H88 B2 Fe4 N26, 2(Cl O4)'
_chemical_formula_sum            'C96 H88 B2 Cl2 Fe4 N26 O8'
_chemical_formula_weight         2049.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1025(17)
_cell_length_b                   16.132(3)
_cell_length_c                   17.708(3)
_cell_angle_alpha                111.734(7)
_cell_angle_beta                 93.802(7)
_cell_angle_gamma                106.978(6)
_cell_volume                     2763.0(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    298
_cell_measurement_theta_max      59.71
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.701
_shelx_estimated_absorpt_T_min   0.642
_exptl_absorpt_coefficient_mu    3.479
_exptl_absorpt_correction_T_max  0.7517
_exptl_absorpt_correction_T_min  0.4570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1423 before and 0.1090 after correction.
The Ratio of minimum to maximum transmission is 0.6080.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1058
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            48878
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        52.094
_diffrn_reflns_theta_max         52.094
_diffrn_reflns_theta_min         3.769
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.2497215
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7929
_reflns_number_total             9293
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0094(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         9293
_refine_ls_number_restraints     265
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0615
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1176P)²+1.1423P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1779
_refine_ls_wR_factor_ref         0.1850
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 Cl1A-O1A = Cl1A-O4A = Cl1A-O2A = Cl1A-O3A
 1.5 with sigma of 0.02
 Cl1-O4 = Cl1-O2 = Cl1-O3 = Cl1-O1
 1.5 with sigma of 0.02
 Cl1-O4 \\sim Cl1-O2 \\sim Cl1-O3 \\sim Cl1-O1
 with sigma of 0.02
 O1A-O2A \\sim O4A-O3A \\sim O1A-O3A \\sim O4A-O2A \\sim O1A-O4A \\sim O2A-O3A
 with sigma of 0.04
 Cl1A-O1A \\sim Cl1A-O4A \\sim Cl1A-O2A \\sim Cl1A-O3A
 with sigma of 0.02
 O4-O3 \\sim O2-O1 \\sim O4-O1 \\sim O2-O3 \\sim O4-O2 \\sim O3-O1
 with sigma of 0.04
3. Rigid bond restraints
 N9, C36
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Cl1A \\sim O1A \\sim O2A \\sim O3A \\sim O4A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl1 \\sim O1 \\sim O2 \\sim O3 \\sim O4: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(C36) \\sim Ueq, Uanis(N9) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.001
Uanis(C26) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.01
Uanis(C24) \\sim Ueq, Uanis(C25A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O3A) \\sim Ueq, Uanis(O4A) \\sim Ueq, Uanis(O2A) \\sim Ueq, Uanis(O1A)
\\sim Ueq, Uanis(Cl1A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O1) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(O4) \\sim
Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O4A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C24A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 Cl1A, O1A, O2A, O3A, O4A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1, O1, O2, O3, O4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H19C)=Sof(H19D)=Sof(C20A)=Sof(C21A)=Sof(H21A)=Sof(C24A)=Sof(H24A)=
 Sof(C23A)=Sof(H23A)=Sof(C22A)=Sof(C27A)=Sof(C26A)=Sof(H26A)=Sof(C25A)=
 Sof(H25A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29A)=1-FVAR(1)
 Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=Sof(C23)=
 Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=
 Sof(C28)=Sof(C29)=Sof(H29)=FVAR(1)
 Sof(Cl1A)=Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=1-FVAR(2)
 Sof(Cl1)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=FVAR(2)
7.a Ternary CH refined with riding coordinates:
 B1(H1)
7.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C19(H19C,H19D), C30(H30A,H30B), C31(H31A,
 H31B), C37(H37A,H37B), C38(H38A,H38B)
7.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C32(H32), C33(H33), C34(H34), C35(H35),
  C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48),
 C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29),
 C21A(H21A), C24A(H24A), C23A(H23A), C26A(H26A), C25A(H25A), C28A(H28A),
 C29A(H29A)
7.d Fitted hexagon refined as free rotating group:
 C24A(C23A,C22A,C27A,C26A,C25A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 1.16861(4) 0.32800(3) 0.99326(3) 0.0457(2) Uani 1 1 d . . . . .
Fe2 Fe 0.80587(4) 0.34026(3) 0.80377(3) 0.04463(19) Uani 1 1 d . . . . .
N1 N 0.7983(3) 0.4642(2) 0.89990(18) 0.0550(7) Uani 1 1 d . . . . .
N2 N 0.9369(3) 0.3161(2) 0.87892(19) 0.0559(7) Uani 1 1 d . . . . .
N3 N 1.3318(3) 0.3861(2) 0.8748(2) 0.0722(9) Uani 1 1 d . . . . .
N4 N 1.1376(3) 0.19013(19) 0.92907(19) 0.0540(7) Uani 1 1 d . . . . .
N5 N 1.3268(3) 0.3361(2) 1.06023(19) 0.0592(7) Uani 1 1 d . . . . .
N6 N 1.0691(3) 0.2931(2) 1.0726(2) 0.0615(7) Uani 1 1 d . . . . .
N7 N 0.7585(3) 0.19818(19) 0.69300(18) 0.0527(7) Uani 1 1 d . . . . .
N8 N 0.7043(3) 0.3702(2) 0.70538(18) 0.0529(7) Uani 1 1 d . . . . .
N9 N 0.6397(3) 0.24464(19) 0.82557(17) 0.0506(6) Uani 1 1 d . U . . .
N10 N 0.9641(3) 0.4174(2) 0.76017(18) 0.0527(7) Uani 1 1 d . . . . .
N11 N 1.1498(3) 0.1362(2) 0.9709(2) 0.0652(8) Uani 1 1 d . . . . .
N12 N 1.3233(4) 0.2646(2) 1.0846(2) 0.0724(9) Uani 1 1 d . . . . .
N13 N 1.0955(4) 0.2311(2) 1.1007(2) 0.0749(9) Uani 1 1 d . . . . .
C1 C 0.8081(3) 0.5401(2) 0.9426(2) 0.0508(8) Uani 1 1 d . . . . .
C2 C 1.0225(3) 0.3204(2) 0.9243(2) 0.0497(7) Uani 1 1 d . . . . .
C3 C 1.2699(3) 0.3647(2) 0.9187(2) 0.0530(8) Uani 1 1 d . . . . .
C4 C 1.1047(4) 0.1336(3) 0.8490(2) 0.0614(9) Uani 1 1 d . . . . .
H4 H 1.089770 0.152598 0.806752 0.074 Uiso 1 1 calc R U . . .
C5 C 1.0956(4) 0.0415(3) 0.8374(3) 0.0781(12) Uani 1 1 d . . . . .
H5 H 1.074110 -0.011575 0.787379 0.094 Uiso 1 1 calc R U . . .
C6 C 1.1253(4) 0.0462(3) 0.9154(3) 0.0768(12) Uani 1 1 d . . . . .
H6 H 1.128121 -0.004240 0.928201 0.092 Uiso 1 1 calc R U . . .
C7 C 1.4497(4) 0.3935(3) 1.0792(3) 0.0711(11) Uani 1 1 d . . . . .
H7 H 1.479210 0.448017 1.069375 0.085 Uiso 1 1 calc R U . . .
C8 C 1.5259(5) 0.3586(4) 1.1158(3) 0.0982(17) Uani 1 1 d . . . . .
H8 H 1.614178 0.385421 1.135527 0.118 Uiso 1 1 calc R U . . .
C9 C 1.4467(5) 0.2784(4) 1.1171(3) 0.0932(16) Uani 1 1 d . . . . .
H9 H 1.471554 0.238735 1.136878 0.112 Uiso 1 1 calc R U . . .
C10 C 0.9781(5) 0.3200(3) 1.1100(3) 0.0858(13) Uani 1 1 d . . . . .
H10 H 0.942263 0.361873 1.101168 0.103 Uiso 1 1 calc R U . . .
C11 C 0.9448(6) 0.2771(4) 1.1634(4) 0.1072(18) Uani 1 1 d . U . . .
H11 H 0.884603 0.284030 1.197249 0.129 Uiso 1 1 calc R U . . .
C12 C 1.0213(6) 0.2212(4) 1.1555(3) 0.1016(17) Uani 1 1 d . U . . .
H12 H 1.021002 0.182785 1.183875 0.122 Uiso 1 1 calc R U . . .
C13 C 1.0872(3) 0.4185(3) 0.7687(2) 0.0584(9) Uani 1 1 d . . . . .
H13 H 1.111924 0.389147 0.800349 0.070 Uiso 1 1 calc R U . . .
C14 C 1.1764(4) 0.4612(3) 0.7323(3) 0.0704(10) Uani 1 1 d . . . . .
H14 H 1.259569 0.460040 0.739012 0.084 Uiso 1 1 calc R U . . .
C15 C 1.1417(4) 0.5060(4) 0.6857(3) 0.0841(13) Uani 1 1 d . . . . .
H15 H 1.201100 0.535773 0.661079 0.101 Uiso 1 1 calc R U . . .
C16 C 1.0176(4) 0.5054(4) 0.6765(3) 0.0782(12) Uani 1 1 d . . . . .
H16 H 0.991951 0.534803 0.645189 0.094 Uiso 1 1 calc R U . . .
C17 C 0.9304(3) 0.4607(3) 0.7143(2) 0.0564(8) Uani 1 1 d . . . . .
C18 C 0.7948(3) 0.4619(3) 0.7105(3) 0.0606(9) Uani 1 1 d . . . . .
H18A H 0.791125 0.513691 0.759516 0.073 Uiso 1 1 calc R U . . .
H18B H 0.769295 0.472560 0.662335 0.073 Uiso 1 1 calc R U . . .
C19 C 0.5772(3) 0.3814(3) 0.7219(2) 0.0610(9) Uani 1 1 d . . . . .
H19A H 0.586020 0.416021 0.781065 0.073 Uiso 0.518(11) 1 calc R U P A 1
H19B H 0.514181 0.318796 0.706129 0.073 Uiso 0.518(11) 1 calc R U P A 1
H19C H 0.523383 0.325006 0.726778 0.073 Uiso 0.482(11) 1 calc R U P A 2
H19D H 0.591898 0.434929 0.774455 0.073 Uiso 0.482(11) 1 calc R U P A 2
C30 C 0.6916(4) 0.2922(3) 0.6253(2) 0.0630(9) Uani 1 1 d . . . . .
H30A H 0.771970 0.304319 0.605911 0.076 Uiso 1 1 calc R U . . .
H30B H 0.625552 0.289335 0.584725 0.076 Uiso 1 1 calc R U . . .
C31 C 0.6567(3) 0.1975(3) 0.6330(2) 0.0616(9) Uani 1 1 d . . . . .
H31A H 0.575671 0.184936 0.651629 0.074 Uiso 1 1 calc R U . . .
H31B H 0.646128 0.147035 0.579144 0.074 Uiso 1 1 calc R U . . .
C32 C 0.5654(3) 0.2705(3) 0.8808(2) 0.0609(9) Uani 1 1 d . . . . .
H32 H 0.579333 0.334680 0.910253 0.073 Uiso 1 1 calc R U . . .
C33 C 0.4692(4) 0.2044(3) 0.8950(3) 0.0737(11) Uani 1 1 d . . . . .
H33 H 0.418995 0.224212 0.933214 0.088 Uiso 1 1 calc R U . . .
C34 C 0.4479(4) 0.1094(3) 0.8523(3) 0.0810(12) Uani 1 1 d . . . . .
H34 H 0.384894 0.064327 0.862284 0.097 Uiso 1 1 calc R U . . .
C35 C 0.5214(4) 0.0819(3) 0.7945(3) 0.0716(11) Uani 1 1 d . . . . .
H35 H 0.507051 0.017926 0.763463 0.086 Uiso 1 1 calc R U . . .
C36 C 0.6178(3) 0.1519(2) 0.7834(2) 0.0540(7) Uani 1 1 d . U . . .
C37 C 0.7068(4) 0.1253(3) 0.7252(3) 0.0625(9) Uani 1 1 d . . . . .
H37A H 0.777415 0.117764 0.754209 0.075 Uiso 1 1 calc R U . . .
H37B H 0.660590 0.064910 0.679140 0.075 Uiso 1 1 calc R U . . .
C38 C 0.8733(3) 0.1856(2) 0.6555(2) 0.0573(8) Uani 1 1 d . . . . .
H38A H 0.944585 0.204370 0.700075 0.069 Uiso 1 1 calc R U . . .
H38B H 0.897183 0.228744 0.628397 0.069 Uiso 1 1 calc R U . . .
C39 C 0.8557(3) 0.0860(3) 0.5931(2) 0.0588(9) Uani 1 1 d . . . . .
C40 C 0.8971(4) 0.0234(3) 0.6184(2) 0.0618(9) Uani 1 1 d . . . . .
H40 H 0.927767 0.041384 0.674348 0.074 Uiso 1 1 calc R U . . .
C41 C 0.8924(4) -0.0631(3) 0.5619(2) 0.0644(9) Uani 1 1 d . . . . .
H41 H 0.924901 -0.101360 0.579386 0.077 Uiso 1 1 calc R U . . .
C42 C 0.8393(3) -0.0949(3) 0.4776(2) 0.0620(9) Uani 1 1 d . . . . .
C43 C 0.8324(4) -0.1853(3) 0.4158(3) 0.0736(11) Uani 1 1 d . . . . .
H43 H 0.864819 -0.225003 0.431156 0.088 Uiso 1 1 calc R U . . .
C44 C 0.7797(4) -0.2129(3) 0.3359(3) 0.0783(12) Uani 1 1 d . . . . .
H44 H 0.776039 -0.271573 0.296800 0.094 Uiso 1 1 calc R U . . .
C45 C 0.7296(4) -0.1537(3) 0.3105(3) 0.0824(13) Uani 1 1 d . . . . .
H45 H 0.690476 -0.174816 0.255464 0.099 Uiso 1 1 calc R U . . .
C46 C 0.7387(4) -0.0661(3) 0.3666(3) 0.0764(11) Uani 1 1 d . . . . .
H46 H 0.708818 -0.026698 0.349071 0.092 Uiso 1 1 calc R U . . .
C47 C 0.7929(3) -0.0345(3) 0.4508(2) 0.0607(9) Uani 1 1 d . . . . .
C48 C 0.8047(4) 0.0575(3) 0.5106(2) 0.0633(9) Uani 1 1 d . . . . .
H48 H 0.777770 0.098452 0.493790 0.076 Uiso 1 1 calc R U . . .
B1 B 1.1934(6) 0.1840(3) 1.0661(3) 0.0763(13) Uani 1 1 d . . . . .
H1 H 1.200714 0.138651 1.089207 0.092 Uiso 1 1 calc R U . . .
C20 C 0.5239(16) 0.4334(11) 0.6763(11) 0.046(3) Uani 0.518(11) 1 d . . P A 1
C21 C 0.5647(13) 0.5362(10) 0.7095(8) 0.067(3) Uani 0.518(11) 1 d . . P A 1
H21 H 0.626094 0.572380 0.758141 0.080 Uiso 0.518(11) 1 calc R U P A 1
C22 C 0.5147(10) 0.5796(8) 0.6705(7) 0.071(3) Uani 0.518(11) 1 d . . P A 1
H22 H 0.542165 0.645618 0.692612 0.085 Uiso 0.518(11) 1 calc R U P A 1
C23 C 0.4212(11) 0.5269(12) 0.5965(10) 0.073(3) Uani 0.518(11) 1 d . . P A 1
C24 C 0.3631(11) 0.5775(10) 0.5611(7) 0.088(3) Uani 0.518(11) 1 d . U P A 1
H24 H 0.389967 0.643432 0.583013 0.106 Uiso 0.518(11) 1 calc R U P A 1
C25 C 0.2653(12) 0.5212(11) 0.4929(8) 0.094(3) Uani 0.518(11) 1 d . U P A 1
H25 H 0.222341 0.550393 0.469810 0.113 Uiso 0.518(11) 1 calc R U P A 1
C26 C 0.2268(13) 0.4194(12) 0.4557(8) 0.108(4) Uani 0.518(11) 1 d . U P A 1
H26 H 0.162451 0.383776 0.408503 0.130 Uiso 0.518(11) 1 calc R U P A 1
C27 C 0.2878(11) 0.3748(11) 0.4919(7) 0.099(4) Uani 0.518(11) 1 d . . P A 1
H27 H 0.264647 0.309004 0.468431 0.118 Uiso 0.518(11) 1 calc R U P A 1
C28 C 0.3822(12) 0.4282(11) 0.5624(8) 0.061(3) Uani 0.518(11) 1 d . . P A 1
C29 C 0.4402(13) 0.3831(10) 0.6046(10) 0.069(3) Uani 0.518(11) 1 d . . P A 1
H29 H 0.418211 0.317386 0.580914 0.083 Uiso 0.518(11) 1 calc R U P A 1
C20A C 0.507(2) 0.3967(13) 0.6560(14) 0.064(5) Uani 0.482(11) 1 d . . P A 2
C21A C 0.5228(13) 0.4934(14) 0.6765(10) 0.070(3) Uani 0.482(11) 1 d . . P A 2
H21A H 0.576094 0.538788 0.726369 0.084 Uiso 0.482(11) 1 calc R U P A 2
C24A C 0.3975(11) 0.6459(7) 0.5972(7) 0.114(4) Uani 0.482(11) 1 d G U P A 2
H24A H 0.405332 0.709281 0.612736 0.137 Uiso 0.482(11) 1 calc R U P A 2
C23A C 0.4703(9) 0.6206(8) 0.6462(6) 0.118(5) Uani 0.482(11) 1 d G . P A 2
H23A H 0.526858 0.667050 0.694379 0.141 Uiso 0.482(11) 1 calc R U P A 2
C22A C 0.4587(10) 0.5259(8) 0.6230(6) 0.078(5) Uani 0.482(11) 1 d G . P A 2
C27A C 0.3742(11) 0.4565(7) 0.5509(7) 0.080(6) Uani 0.482(11) 1 d G . P A 2
C26A C 0.3014(9) 0.4818(8) 0.5020(6) 0.113(6) Uani 0.482(11) 1 d G . P A 2
H26A H 0.244835 0.435399 0.453759 0.135 Uiso 0.482(11) 1 calc R U P A 2
C25A C 0.3130(10) 0.5765(9) 0.5252(7) 0.117(5) Uani 0.482(11) 1 d G U P A 2
H25A H 0.264318 0.593454 0.492425 0.140 Uiso 0.482(11) 1 calc R U P A 2
C28A C 0.3617(9) 0.3601(12) 0.5291(8) 0.083(3) Uani 0.482(11) 1 d . . P A 2
H28A H 0.310407 0.314479 0.478688 0.099 Uiso 0.482(11) 1 calc R U P A 2
C29A C 0.4257(13) 0.3307(12) 0.5824(11) 0.081(4) Uani 0.482(11) 1 d . . P A 2
H29A H 0.411965 0.266490 0.567243 0.097 Uiso 0.482(11) 1 calc R U P A 2
Cl1 Cl 0.8677(7) 0.2250(4) 0.3797(4) 0.147(2) Uani 0.495(10) 1 d D U P B 1
O1 O 0.913(2) 0.2680(13) 0.4696(8) 0.248(8) Uani 0.495(10) 1 d D U P B 1
O2 O 0.9696(17) 0.1926(15) 0.3451(12) 0.229(8) Uani 0.495(10) 1 d D U P B 1
O3 O 0.7412(16) 0.1477(13) 0.3584(15) 0.269(9) Uani 0.495(10) 1 d D U P B 1
O4 O 0.8433(16) 0.2883(9) 0.3439(9) 0.155(5) Uani 0.495(10) 1 d D U P B 1
Cl1A Cl 0.8038(17) 0.2051(10) 0.3412(10) 0.290(6) Uani 0.505(10) 1 d D U P B 2
O1A O 0.762(2) 0.2167(16) 0.4220(12) 0.250(9) Uani 0.505(10) 1 d D U P B 2
O2A O 0.7007(18) 0.1766(15) 0.2725(13) 0.291(9) Uani 0.505(10) 1 d D U P B 2
O3A O 0.885(3) 0.1468(17) 0.3292(16) 0.315(13) Uani 0.505(10) 1 d D U P B 2
O4A O 0.900(2) 0.3039(13) 0.3680(17) 0.262(11) Uani 0.505(10) 1 d D U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N4 1.997(3) . ?
Fe1 N5 1.996(3) . ?
Fe1 N6 1.985(3) . ?
Fe1 C1 1.933(3) 2_767 ?
Fe1 C2 1.910(4) . ?
Fe1 C3 1.935(4) . ?
Fe2 N1 2.121(3) . ?
Fe2 N2 2.121(3) . ?
Fe2 N7 2.282(3) . ?
Fe2 N8 2.286(3) . ?
Fe2 N9 2.192(3) . ?
Fe2 N10 2.201(3) . ?
N1 C1 1.144(4) . ?
N2 C2 1.171(5) . ?
N3 C3 1.153(5) . ?
N4 N11 1.362(4) . ?
N4 C4 1.324(5) . ?
N5 N12 1.365(4) . ?
N5 C7 1.343(5) . ?
N6 N13 1.364(5) . ?
N6 C10 1.333(5) . ?
N7 C31 1.493(5) . ?
N7 C37 1.477(5) . ?
N7 C38 1.508(4) . ?
N8 C18 1.493(5) . ?
N8 C19 1.508(4) . ?
N8 C30 1.471(5) . ?
N9 C32 1.347(4) . ?
N9 C36 1.338(4) . ?
N10 C13 1.359(4) . ?
N10 C17 1.350(4) . ?
N11 C6 1.351(5) . ?
N11 B1 1.543(6) . ?
N12 C9 1.371(6) . ?
N12 B1 1.550(7) . ?
N13 C12 1.338(6) . ?
N13 B1 1.536(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.394(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.369(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.388(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.345(8) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.377(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.387(9) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.373(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.373(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.393(5) . ?
C17 C18 1.508(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C19 H19D 0.9700 . ?
C19 C20 1.559(18) . ?
C19 C20A 1.49(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.524(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32 0.9300 . ?
C32 C33 1.382(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.372(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.377(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.395(5) . ?
C36 C37 1.510(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.521(5) . ?
C39 C40 1.419(5) . ?
C39 C48 1.381(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.366(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.406(6) . ?
C42 C43 1.440(5) . ?
C42 C47 1.430(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.347(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.421(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.364(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.408(6) . ?
C47 C48 1.430(5) . ?
C48 H48 0.9300 . ?
B1 H1 0.9800 . ?
C20 C21 1.450(15) . ?
C20 C29 1.33(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.347(17) . ?
C22 H22 0.9300 . ?
C22 C23 1.412(16) . ?
C23 C24 1.452(16) . ?
C23 C28 1.39(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.379(17) . ?
C25 H25 0.9300 . ?
C25 C26 1.44(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.398(16) . ?
C27 H27 0.9300 . ?
C27 C28 1.379(19) . ?
C28 C29 1.455(18) . ?
C29 H29 0.9300 . ?
C20A C21A 1.419(19) . ?
C20A C29A 1.38(3) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.475(18) . ?
C24A H24A 0.9300 . ?
C24A C23A 1.3900 . ?
C24A C25A 1.3900 . ?
C23A H23A 0.9300 . ?
C23A C22A 1.3900 . ?
C22A C27A 1.3900 . ?
C27A C26A 1.3900 . ?
C27A C28A 1.417(19) . ?
C26A H26A 0.9300 . ?
C26A C25A 1.3900 . ?
C25A H25A 0.9300 . ?
C28A H28A 0.9300 . ?
C28A C29A 1.44(2) . ?
C29A H29A 0.9300 . ?
Cl1 O1 1.463(11) . ?
Cl1 O2 1.459(11) . ?
Cl1 O3 1.493(12) . ?
Cl1 O4 1.463(10) . ?
Cl1A O1A 1.497(12) . ?
Cl1A O2A 1.448(12) . ?
Cl1A O3A 1.454(12) . ?
Cl1A O4A 1.511(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Fe1 N4 88.52(12) . . ?
N6 Fe1 N4 88.13(13) . . ?
N6 Fe1 N5 88.77(14) . . ?
C1 Fe1 N4 177.46(13) 2_767 . ?
C1 Fe1 N5 92.44(13) 2_767 . ?
C1 Fe1 N6 89.53(14) 2_767 . ?
C1 Fe1 C3 89.45(14) 2_767 . ?
C2 Fe1 N4 90.81(13) . . ?
C2 Fe1 N5 176.78(14) . . ?
C2 Fe1 N6 94.36(14) . . ?
C2 Fe1 C1 88.36(13) . 2_767 ?
C2 Fe1 C3 87.04(14) . . ?
C3 Fe1 N4 92.91(13) . . ?
C3 Fe1 N5 89.85(14) . . ?
C3 Fe1 N6 178.25(14) . . ?
N1 Fe2 N7 165.28(11) . . ?
N1 Fe2 N8 91.55(11) . . ?
N1 Fe2 N9 94.14(11) . . ?
N1 Fe2 N10 94.73(11) . . ?
N2 Fe2 N1 94.99(12) . . ?
N2 Fe2 N7 95.78(11) . . ?
N2 Fe2 N8 166.04(11) . . ?
N2 Fe2 N9 92.25(11) . . ?
N2 Fe2 N10 91.11(11) . . ?
N7 Fe2 N8 80.20(11) . . ?
N9 Fe2 N7 75.44(10) . . ?
N9 Fe2 N8 99.57(10) . . ?
N9 Fe2 N10 170.20(11) . . ?
N10 Fe2 N7 95.07(10) . . ?
N10 Fe2 N8 76.04(10) . . ?
C1 N1 Fe2 165.9(3) . . ?
C2 N2 Fe2 167.3(3) . . ?
N11 N4 Fe1 118.9(2) . . ?
C4 N4 Fe1 133.7(3) . . ?
C4 N4 N11 107.4(3) . . ?
N12 N5 Fe1 119.1(2) . . ?
C7 N5 Fe1 132.8(3) . . ?
C7 N5 N12 107.4(3) . . ?
N13 N6 Fe1 118.6(2) . . ?
C10 N6 Fe1 133.8(3) . . ?
C10 N6 N13 107.5(4) . . ?
C31 N7 Fe2 104.48(19) . . ?
C31 N7 C38 111.9(3) . . ?
C37 N7 Fe2 105.3(2) . . ?
C37 N7 C31 111.0(3) . . ?
C37 N7 C38 110.7(3) . . ?
C38 N7 Fe2 113.1(2) . . ?
C18 N8 Fe2 104.1(2) . . ?
C18 N8 C19 109.4(3) . . ?
C19 N8 Fe2 113.1(2) . . ?
C30 N8 Fe2 106.4(2) . . ?
C30 N8 C18 111.0(3) . . ?
C30 N8 C19 112.6(3) . . ?
C32 N9 Fe2 126.3(2) . . ?
C36 N9 Fe2 115.3(2) . . ?
C36 N9 C32 118.2(3) . . ?
C13 N10 Fe2 126.7(2) . . ?
C17 N10 Fe2 115.2(2) . . ?
C17 N10 C13 117.8(3) . . ?
N4 N11 B1 119.4(3) . . ?
C6 N11 N4 108.7(3) . . ?
C6 N11 B1 131.9(3) . . ?
N5 N12 C9 107.9(4) . . ?
N5 N12 B1 118.9(3) . . ?
C9 N12 B1 133.1(4) . . ?
N6 N13 B1 120.0(3) . . ?
C12 N13 N6 108.3(4) . . ?
C12 N13 B1 131.7(4) . . ?
N1 C1 Fe1 174.5(3) . 2_767 ?
N2 C2 Fe1 176.4(3) . . ?
N3 C3 Fe1 178.9(3) . . ?
N4 C4 H4 124.9 . . ?
N4 C4 C5 110.1(4) . . ?
C5 C4 H4 124.9 . . ?
C4 C5 H5 127.5 . . ?
C6 C5 C4 105.0(4) . . ?
C6 C5 H5 127.5 . . ?
N11 C6 C5 108.8(4) . . ?
N11 C6 H6 125.6 . . ?
C5 C6 H6 125.6 . . ?
N5 C7 H7 125.3 . . ?
N5 C7 C8 109.3(4) . . ?
C8 C7 H7 125.3 . . ?
C7 C8 H8 126.8 . . ?
C9 C8 C7 106.4(4) . . ?
C9 C8 H8 126.8 . . ?
N12 C9 H9 125.5 . . ?
C8 C9 N12 109.0(4) . . ?
C8 C9 H9 125.5 . . ?
N6 C10 H10 124.8 . . ?
N6 C10 C11 110.4(5) . . ?
C11 C10 H10 124.8 . . ?
C10 C11 H11 127.8 . . ?
C10 C11 C12 104.4(5) . . ?
C12 C11 H11 127.8 . . ?
N13 C12 C11 109.4(5) . . ?
N13 C12 H12 125.3 . . ?
C11 C12 H12 125.3 . . ?
N10 C13 H13 118.8 . . ?
N10 C13 C14 122.5(4) . . ?
C14 C13 H13 118.8 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.6(4) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.6(4) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.7(4) . . ?
C17 C16 H16 120.2 . . ?
N10 C17 C16 121.9(3) . . ?
N10 C17 C18 115.7(3) . . ?
C16 C17 C18 122.4(3) . . ?
N8 C18 C17 110.7(3) . . ?
N8 C18 H18A 109.5 . . ?
N8 C18 H18B 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
N8 C19 H19A 108.3 . . ?
N8 C19 H19B 108.3 . . ?
N8 C19 H19C 108.9 . . ?
N8 C19 H19D 108.9 . . ?
N8 C19 C20 115.9(6) . . ?
H19A C19 H19B 107.4 . . ?
H19C C19 H19D 107.7 . . ?
C20 C19 H19A 108.3 . . ?
C20 C19 H19B 108.3 . . ?
C20A C19 N8 113.5(9) . . ?
C20A C19 H19C 108.9 . . ?
C20A C19 H19D 108.9 . . ?
N8 C30 H30A 109.4 . . ?
N8 C30 H30B 109.4 . . ?
N8 C30 C31 111.0(3) . . ?
H30A C30 H30B 108.0 . . ?
C31 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
N7 C31 C30 111.0(3) . . ?
N7 C31 H31A 109.4 . . ?
N7 C31 H31B 109.4 . . ?
C30 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
N9 C32 H32 119.0 . . ?
N9 C32 C33 122.0(4) . . ?
C33 C32 H32 119.0 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.7(4) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 119.0(4) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 120.7 . . ?
C34 C35 C36 118.7(4) . . ?
C36 C35 H35 120.7 . . ?
N9 C36 C35 122.5(3) . . ?
N9 C36 C37 117.0(3) . . ?
C35 C36 C37 120.5(3) . . ?
N7 C37 C36 111.5(3) . . ?
N7 C37 H37A 109.3 . . ?
N7 C37 H37B 109.3 . . ?
C36 C37 H37A 109.3 . . ?
C36 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
N7 C38 H38A 108.3 . . ?
N7 C38 H38B 108.3 . . ?
N7 C38 C39 116.0(3) . . ?
H38A C38 H38B 107.4 . . ?
C39 C38 H38A 108.3 . . ?
C39 C38 H38B 108.3 . . ?
C40 C39 C38 120.3(3) . . ?
C48 C39 C38 120.2(3) . . ?
C48 C39 C40 119.5(3) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 120.9(4) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 H41 119.5 . . ?
C40 C41 C42 121.0(4) . . ?
C42 C41 H41 119.5 . . ?
C41 C42 C43 123.0(4) . . ?
C41 C42 C47 119.2(3) . . ?
C47 C42 C43 117.8(4) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.7(4) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 H44 119.5 . . ?
C43 C44 C45 120.9(4) . . ?
C45 C44 H44 119.5 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.1(4) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 119.6 . . ?
C45 C46 C47 120.7(5) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 C42 119.6(4) . . ?
C46 C47 C48 121.8(4) . . ?
C48 C47 C42 118.6(3) . . ?
C39 C48 C47 120.7(4) . . ?
C39 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
N11 B1 N12 106.2(4) . . ?
N11 B1 H1 112.1 . . ?
N12 B1 H1 112.1 . . ?
N13 B1 N11 106.7(4) . . ?
N13 B1 N12 107.3(3) . . ?
N13 B1 H1 112.1 . . ?
C21 C20 C19 121.6(13) . . ?
C29 C20 C19 119.8(11) . . ?
C29 C20 C21 118.6(13) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(13) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.2(10) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C24 118.6(13) . . ?
C28 C23 C22 119.3(10) . . ?
C28 C23 C24 121.9(11) . . ?
C23 C24 H24 122.3 . . ?
C25 C24 C23 115.5(14) . . ?
C25 C24 H24 122.3 . . ?
C24 C25 H25 118.5 . . ?
C24 C25 C26 123.0(13) . . ?
C26 C25 H25 118.5 . . ?
C25 C26 H26 120.6 . . ?
C27 C26 C25 118.8(13) . . ?
C27 C26 H26 120.6 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(14) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C29 118.3(11) . . ?
C27 C28 C23 120.6(12) . . ?
C27 C28 C29 121.0(14) . . ?
C20 C29 C28 121.7(12) . . ?
C20 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C21A C20A C19 113.5(15) . . ?
C29A C20A C19 129.4(15) . . ?
C29A C20A C21A 117(2) . . ?
C20A C21A H21A 118.2 . . ?
C20A C21A C22A 123.5(17) . . ?
C22A C21A H21A 118.2 . . ?
C23A C24A H24A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C23A C22A C21A 122.5(11) . . ?
C27A C22A C21A 117.2(11) . . ?
C27A C22A C23A 120.0 . . ?
C22A C27A C26A 120.0 . . ?
C22A C27A C28A 119.2(8) . . ?
C26A C27A C28A 120.8(8) . . ?
C27A C26A H26A 120.0 . . ?
C27A C26A C25A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C27A C28A H28A 118.9 . . ?
C27A C28A C29A 122.1(12) . . ?
C29A C28A H28A 118.9 . . ?
C20A C29A C28A 120.7(16) . . ?
C20A C29A H29A 119.6 . . ?
C28A C29A H29A 119.6 . . ?
O1 Cl1 O3 108.9(11) . . ?
O2 Cl1 O1 105.3(11) . . ?
O2 Cl1 O3 114.2(12) . . ?
O2 Cl1 O4 108.8(9) . . ?
O4 Cl1 O1 115.4(10) . . ?
O4 Cl1 O3 104.5(10) . . ?
O1A Cl1A O4A 98.3(13) . . ?
O2A Cl1A O1A 114.4(14) . . ?
O2A Cl1A O3A 116.3(15) . . ?
O2A Cl1A O4A 115.2(14) . . ?
O3A Cl1A O1A 107.7(14) . . ?
O3A Cl1A O4A 102.8(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N4 N11 C6 -179.7(3) . . . . ?
Fe1 N4 N11 B1 -2.9(5) . . . . ?
Fe1 N4 C4 C5 -180.0(3) . . . . ?
Fe1 N5 N12 C9 170.2(3) . . . . ?
Fe1 N5 N12 B1 -5.4(5) . . . . ?
Fe1 N5 C7 C8 -169.7(3) . . . . ?
Fe1 N6 N13 C12 177.5(3) . . . . ?
Fe1 N6 N13 B1 -4.6(5) . . . . ?
Fe1 N6 C10 C11 -176.9(4) . . . . ?
Fe2 N7 C31 C30 45.2(3) . . . . ?
Fe2 N7 C37 C36 41.4(3) . . . . ?
Fe2 N7 C38 C39 168.2(3) . . . . ?
Fe2 N8 C18 C17 45.7(3) . . . . ?
Fe2 N8 C19 C20 160.8(7) . . . . ?
Fe2 N8 C19 C20A -177.4(8) . . . . ?
Fe2 N8 C30 C31 40.1(3) . . . . ?
Fe2 N9 C32 C33 -174.4(3) . . . . ?
Fe2 N9 C36 C35 175.5(3) . . . . ?
Fe2 N9 C36 C37 -1.7(4) . . . . ?
Fe2 N10 C13 C14 173.4(3) . . . . ?
Fe2 N10 C17 C16 -174.5(3) . . . . ?
Fe2 N10 C17 C18 8.6(4) . . . . ?
N4 N11 C6 C5 -0.7(5) . . . . ?
N4 N11 B1 N12 -55.9(5) . . . . ?
N4 N11 B1 N13 58.3(5) . . . . ?
N4 C4 C5 C6 0.0(5) . . . . ?
N5 N12 C9 C8 2.0(6) . . . . ?
N5 N12 B1 N11 60.8(5) . . . . ?
N5 N12 B1 N13 -53.0(5) . . . . ?
N5 C7 C8 C9 1.0(6) . . . . ?
N6 N13 C12 C11 0.1(6) . . . . ?
N6 N13 B1 N11 -54.1(5) . . . . ?
N6 N13 B1 N12 59.4(5) . . . . ?
N6 C10 C11 C12 -0.5(6) . . . . ?
N7 C38 C39 C40 -96.6(4) . . . . ?
N7 C38 C39 C48 86.4(4) . . . . ?
N8 C19 C20 C21 -83.7(14) . . . . ?
N8 C19 C20 C29 95.3(13) . . . . ?
N8 C19 C20A C21A -98.9(15) . . . . ?
N8 C19 C20A C29A 86(2) . . . . ?
N8 C30 C31 N7 -61.0(4) . . . . ?
N9 C32 C33 C34 0.4(6) . . . . ?
N9 C36 C37 N7 -28.7(5) . . . . ?
N10 C13 C14 C15 0.6(6) . . . . ?
N10 C17 C18 N8 -38.6(5) . . . . ?
N11 N4 C4 C5 -0.4(4) . . . . ?
N12 N5 C7 C8 0.2(5) . . . . ?
N13 N6 C10 C11 0.6(5) . . . . ?
C4 N4 N11 C6 0.7(4) . . . . ?
C4 N4 N11 B1 177.4(4) . . . . ?
C4 C5 C6 N11 0.5(5) . . . . ?
C6 N11 B1 N12 120.0(5) . . . . ?
C6 N11 B1 N13 -125.8(5) . . . . ?
C7 N5 N12 C9 -1.3(5) . . . . ?
C7 N5 N12 B1 -176.8(4) . . . . ?
C7 C8 C9 N12 -1.8(6) . . . . ?
C9 N12 B1 N11 -113.3(5) . . . . ?
C9 N12 B1 N13 132.8(5) . . . . ?
C10 N6 N13 C12 -0.4(5) . . . . ?
C10 N6 N13 B1 177.5(4) . . . . ?
C10 C11 C12 N13 0.2(7) . . . . ?
C12 N13 B1 N11 123.3(5) . . . . ?
C12 N13 B1 N12 -123.3(5) . . . . ?
C13 N10 C17 C16 0.0(6) . . . . ?
C13 N10 C17 C18 -176.9(3) . . . . ?
C13 C14 C15 C16 -0.6(7) . . . . ?
C14 C15 C16 C17 0.3(8) . . . . ?
C15 C16 C17 N10 0.0(7) . . . . ?
C15 C16 C17 C18 176.7(4) . . . . ?
C16 C17 C18 N8 144.5(4) . . . . ?
C17 N10 C13 C14 -0.3(5) . . . . ?
C18 N8 C19 C20 45.3(8) . . . . ?
C18 N8 C19 C20A 67.1(8) . . . . ?
C18 N8 C30 C31 152.7(3) . . . . ?
C19 N8 C18 C17 166.8(3) . . . . ?
C19 N8 C30 C31 -84.3(4) . . . . ?
C19 C20 C21 C22 -178.0(10) . . . . ?
C19 C20 C29 C28 176.4(10) . . . . ?
C19 C20A C21A C22A -177.3(10) . . . . ?
C19 C20A C29A C28A 176.4(15) . . . . ?
C30 N8 C18 C17 -68.4(4) . . . . ?
C30 N8 C19 C20 -78.6(8) . . . . ?
C30 N8 C19 C20A -56.8(9) . . . . ?
C31 N7 C37 C36 -71.2(4) . . . . ?
C31 N7 C38 C39 -74.1(4) . . . . ?
C32 N9 C36 C35 0.2(5) . . . . ?
C32 N9 C36 C37 -177.0(3) . . . . ?
C32 C33 C34 C35 -1.6(7) . . . . ?
C33 C34 C35 C36 2.1(7) . . . . ?
C34 C35 C36 N9 -1.5(6) . . . . ?
C34 C35 C36 C37 175.7(4) . . . . ?
C35 C36 C37 N7 154.1(4) . . . . ?
C36 N9 C32 C33 0.3(5) . . . . ?
C37 N7 C31 C30 158.2(3) . . . . ?
C37 N7 C38 C39 50.3(4) . . . . ?
C38 N7 C31 C30 -77.5(3) . . . . ?
C38 N7 C37 C36 163.9(3) . . . . ?
C38 C39 C40 C41 -174.1(3) . . . . ?
C38 C39 C48 C47 177.3(3) . . . . ?
C39 C40 C41 C42 -4.0(6) . . . . ?
C40 C39 C48 C47 0.2(5) . . . . ?
C40 C41 C42 C43 179.9(4) . . . . ?
C40 C41 C42 C47 1.8(6) . . . . ?
C41 C42 C43 C44 179.5(4) . . . . ?
C41 C42 C47 C46 -179.6(4) . . . . ?
C41 C42 C47 C48 1.3(5) . . . . ?
C42 C43 C44 C45 0.1(6) . . . . ?
C42 C47 C48 C39 -2.2(5) . . . . ?
C43 C42 C47 C46 2.2(5) . . . . ?
C43 C42 C47 C48 -176.9(3) . . . . ?
C43 C44 C45 C46 2.5(7) . . . . ?
C44 C45 C46 C47 -2.6(7) . . . . ?
C45 C46 C47 C42 0.2(6) . . . . ?
C45 C46 C47 C48 179.3(4) . . . . ?
C46 C47 C48 C39 178.6(4) . . . . ?
C47 C42 C43 C44 -2.4(6) . . . . ?
C48 C39 C40 C41 3.0(6) . . . . ?
B1 N11 C6 C5 -176.9(5) . . . . ?
B1 N12 C9 C8 176.6(5) . . . . ?
B1 N13 C12 C11 -177.4(5) . . . . ?
C20 C21 C22 C23 0.1(19) . . . . ?
C21 C20 C29 C28 -5(2) . . . . ?
C21 C22 C23 C24 174.9(11) . . . . ?
C21 C22 C23 C28 -1.5(18) . . . . ?
C22 C23 C24 C25 -174.9(11) . . . . ?
C22 C23 C28 C27 177.7(12) . . . . ?
C22 C23 C28 C29 -0.1(17) . . . . ?
C23 C24 C25 C26 -3.2(17) . . . . ?
C23 C28 C29 C20 3.3(18) . . . . ?
C24 C23 C28 C27 1.3(17) . . . . ?
C24 C23 C28 C29 -176.4(12) . . . . ?
C24 C25 C26 C27 2.3(18) . . . . ?
C25 C26 C27 C28 0.6(17) . . . . ?
C26 C27 C28 C23 -2.3(16) . . . . ?
C26 C27 C28 C29 175.3(11) . . . . ?
C27 C28 C29 C20 -174.5(12) . . . . ?
C28 C23 C24 C25 1.4(17) . . . . ?
C29 C20 C21 C22 3(2) . . . . ?
C20A C21A C22A C23A 176.9(14) . . . . ?
C20A C21A C22A C27A 3.3(18) . . . . ?
C21A C20A C29A C28A 1(3) . . . . ?
C21A C22A C27A C26A 173.7(10) . . . . ?
C21A C22A C27A C28A -5.0(10) . . . . ?
C24A C23A C22A C21A -173.4(11) . . . . ?
C24A C23A C22A C27A 0.0 . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C23A C22A C27A C26A 0.0 . . . . ?
C23A C22A C27A C28A -178.8(11) . . . . ?
C22A C27A C26A C25A 0.0 . . . . ?
C22A C27A C28A C29A 5.1(14) . . . . ?
C27A C26A C25A C24A 0.0 . . . . ?
C27A C28A C29A C20A -3(2) . . . . ?
C26A C27A C28A C29A -173.6(9) . . . . ?
C25A C24A C23A C22A 0.0 . . . . ?
C28A C27A C26A C25A 178.8(11) . . . . ?
C29A C20A C21A C22A -1(3) . . . . ?

_platon_squeeze_special_details  ?
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-298K
_database_code_depnum_ccdc_archive 'CCDC 2220543'
loop_
_audit_author_name
_audit_author_address
'jia shuwen'
;Central China Normal University
China
;
_audit_update_record             
;
2023-12-28 deposited with the CCDC.	2024-01-09 downloaded from the CCDC.
;
_audit_creation_date             2023-12-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H88 B2 Fe4 N26, 2(Cl O4)'
_chemical_formula_sum            'C96 H88 B2 Cl2 Fe4 N26 O8'
_chemical_formula_weight         2049.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.646(2)
_cell_length_b                   14.444(3)
_cell_length_c                   16.283(3)
_cell_angle_alpha                107.241(8)
_cell_angle_beta                 94.910(8)
_cell_angle_gamma                104.543(8)
_cell_volume                     2494.0(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9501
_cell_measurement_temperature    298
_cell_measurement_theta_max      46.83
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.677
_shelx_estimated_absorpt_T_min   0.614
_exptl_absorpt_coefficient_mu    3.854
_exptl_absorpt_correction_T_max  0.7505
_exptl_absorpt_correction_T_min  0.4039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1770 before and 0.0905 after correction.
The Ratio of minimum to maximum transmission is 0.5382.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1058
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_av_unetI/netI     0.0798
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37304
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        51.249
_diffrn_reflns_theta_max         51.249
_diffrn_reflns_theta_min         2.510
_diffrn_ambient_temperature      298
_diffrn_detector                 'Bruker Photon III 28 detector'
_diffrn_detector_area_resol_mean ' 7.39 for PHOTON III'
_diffrn_detector_type            'Bruker Photon III 28'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  'Metaljet Helios MX'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_xray_symbol    'Ga K\a'
_diffrn_source                   'METALJET liquid metal X-ray source'
_diffrn_source_current           3.57
_diffrn_source_power             0.2497215
_diffrn_source_target            Ga
_diffrn_source_type              'Sealed X-ray tube'
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4665
_reflns_number_total             8204
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         8204
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.0720
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1311P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1939
_refine_ls_wR_factor_ref         0.2288
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C31(H31A,H31B), C30(H30A,H30B), C19(H19A,H19B), C18(H18A,
 H18B), C32(H32A,H32B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C6(H6), C5(H5), C4(H4), C10(H10), C11(H11), C12(H12),
 C48(H48), C46(H46), C45(H45), C44(H44), C43(H43), C41(H41), C40(H40), C21(H21),
  C26(H26), C25(H25), C24(H24), C23(H23), C28(H28), C29(H29), C16(H16),
 C15(H15), C14(H14), C13(H13), C37(H37), C36(H36), C35(H35), C34(H34)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.69205(6) 0.32338(6) 0.01088(5) 0.0718(3) Uani 1 1 d . . . . .
Fe2 Fe 0.67915(6) 0.67864(6) 0.18716(4) 0.0723(3) Uani 1 1 d . . . . .
Cl1 Cl 0.2038(3) 0.2057(2) 0.35239(18) 0.1437(8) Uani 1 1 d . . . . .
N3 N 0.8401(5) 0.3927(4) -0.1176(4) 0.1117(18) Uani 1 1 d . . . . .
N5 N 0.8408(4) 0.3285(4) 0.0834(3) 0.0802(12) Uani 1 1 d . . . . .
N4 N 0.6775(4) 0.1795(3) -0.0502(3) 0.0790(12) Uani 1 1 d . . . . .
N2 N 0.5366(4) 0.6887(3) 0.1051(3) 0.0834(13) Uani 1 1 d . . . . .
N9 N 0.8188(4) 0.7796(4) 0.1451(3) 0.0819(12) Uani 1 1 d . . . . .
N12 N 0.8396(4) 0.2515(4) 0.1169(3) 0.0864(13) Uani 1 1 d . . . . .
N11 N 0.6928(4) 0.1182(4) -0.0038(3) 0.0894(13) Uani 1 1 d . . . . .
N13 N 0.6228(4) 0.2085(4) 0.1263(3) 0.0904(13) Uani 1 1 d . . . . .
N6 N 0.5975(4) 0.2809(4) 0.0940(3) 0.0836(13) Uani 1 1 d . . . . .
C2 C 0.4503(5) 0.6834(4) 0.0614(3) 0.0733(14) Uani 1 1 d . . . . .
N7 N 0.7012(4) 0.8354(3) 0.2815(3) 0.0785(12) Uani 1 1 d . . . . .
N8 N 0.7949(4) 0.6726(4) 0.3029(3) 0.0857(13) Uani 1 1 d . . . . .
N10 N 0.5502(4) 0.5896(4) 0.2464(3) 0.0836(13) Uani 1 1 d . . . . .
N1 N 0.7071(4) 0.5447(4) 0.1048(3) 0.0843(13) Uani 1 1 d . . . . .
C1 C 0.7034(4) 0.4619(4) 0.0684(3) 0.0714(13) Uani 1 1 d . . . . .
C3 C 0.7851(5) 0.3664(4) -0.0701(4) 0.0792(15) Uani 1 1 d . . . . .
C7 C 0.9530(5) 0.3881(5) 0.1034(4) 0.0927(17) Uani 1 1 d . . . . .
H7 H 0.979211 0.446160 0.088256 0.111 Uiso 1 1 calc R U . . .
C8 C 1.0250(6) 0.3527(6) 0.1494(4) 0.111(2) Uani 1 1 d . . . . .
H8 H 1.107053 0.381097 0.171089 0.133 Uiso 1 1 calc R U . . .
C9 C 0.9511(6) 0.2667(6) 0.1569(4) 0.103(2) Uani 1 1 d . . . . .
H9 H 0.974541 0.225483 0.185213 0.124 Uiso 1 1 calc R U . . .
B1 B 0.7230(6) 0.1644(6) 0.0966(5) 0.093(2) Uani 1 1 d . . . . .
H1 H 0.732378 0.113948 0.123777 0.111 Uiso 1 1 calc R U . . .
C6 C 0.6885(5) 0.0280(5) -0.0594(5) 0.1030(19) Uani 1 1 d . . . . .
H6 H 0.697500 -0.026759 -0.043334 0.124 Uiso 1 1 calc R U . . .
C5 C 0.6692(6) 0.0278(5) -0.1431(5) 0.106(2) Uani 1 1 d . . . . .
H5 H 0.661465 -0.025028 -0.194540 0.128 Uiso 1 1 calc R U . . .
C4 C 0.6638(5) 0.1239(4) -0.1335(4) 0.0870(16) Uani 1 1 d . . . . .
H4 H 0.652036 0.147535 -0.179855 0.104 Uiso 1 1 calc R U . . .
C10 C 0.5060(5) 0.3064(5) 0.1284(4) 0.0958(18) Uani 1 1 d . . . . .
H10 H 0.470271 0.353424 0.117701 0.115 Uiso 1 1 calc R U . . .
C11 C 0.4726(7) 0.2498(7) 0.1840(5) 0.121(2) Uani 1 1 d . . . . .
H11 H 0.411024 0.251854 0.216702 0.145 Uiso 1 1 calc R U . . .
C12 C 0.5476(7) 0.1923(6) 0.1802(4) 0.111(2) Uani 1 1 d . . . . .
H12 H 0.546682 0.147461 0.211105 0.133 Uiso 1 1 calc R U . . .
C38 C 0.5893(5) 0.8446(4) 0.3191(3) 0.0849(16) Uani 1 1 d . . . . .
H38A H 0.565708 0.792544 0.345858 0.102 Uiso 1 1 calc R U . . .
H38B H 0.524659 0.832162 0.271932 0.102 Uiso 1 1 calc R U . . .
C39 C 0.6038(5) 0.9469(5) 0.3866(4) 0.0853(16) Uani 1 1 d . . . . .
C48 C 0.6524(5) 0.9655(5) 0.4707(4) 0.0930(18) Uani 1 1 d . . . . .
H48 H 0.672009 0.913713 0.486242 0.112 Uiso 1 1 calc R U . . .
C47 C 0.6742(6) 1.0615(6) 0.5356(4) 0.102(2) Uani 1 1 d . . . . .
C46 C 0.7357(6) 1.0821(6) 0.6220(4) 0.116(2) Uani 1 1 d . . . . .
H46 H 0.759184 1.031275 0.636709 0.139 Uiso 1 1 calc R U . . .
C45 C 0.7598(7) 1.1749(7) 0.6820(5) 0.131(3) Uani 1 1 d . . . . .
H45 H 0.802606 1.189112 0.737356 0.157 Uiso 1 1 calc R U . . .
C44 C 0.7194(8) 1.2502(7) 0.6601(6) 0.138(3) Uani 1 1 d . . . . .
H44 H 0.734540 1.313334 0.702570 0.165 Uiso 1 1 calc R U . . .
C43 C 0.6589(7) 1.2345(5) 0.5789(6) 0.125(3) Uani 1 1 d . . . . .
H43 H 0.632408 1.285377 0.566637 0.150 Uiso 1 1 calc R U . . .
C42 C 0.6370(6) 1.1356(5) 0.5120(5) 0.100(2) Uani 1 1 d . . . . .
C41 C 0.5806(6) 1.1171(5) 0.4269(5) 0.106(2) Uani 1 1 d . . . . .
H41 H 0.553643 1.166781 0.412867 0.127 Uiso 1 1 calc R U . . .
C40 C 0.5648(5) 1.0232(5) 0.3631(4) 0.0988(18) Uani 1 1 d . . . . .
H40 H 0.529353 1.010641 0.306044 0.119 Uiso 1 1 calc R U . . .
C31 C 0.8042(5) 0.8517(5) 0.3499(4) 0.0908(17) Uani 1 1 d . . . . .
H31A H 0.809284 0.910536 0.399652 0.109 Uiso 1 1 calc R U . . .
H31B H 0.878800 0.864039 0.327027 0.109 Uiso 1 1 calc R U . . .
C30 C 0.7868(5) 0.7599(5) 0.3777(3) 0.0952(19) Uani 1 1 d . . . . .
H30A H 0.708674 0.743598 0.395140 0.114 Uiso 1 1 calc R U . . .
H30B H 0.848254 0.773057 0.427226 0.114 Uiso 1 1 calc R U . . .
C19 C 0.9203(5) 0.6763(5) 0.2909(4) 0.0901(17) Uani 1 1 d . . . . .
H19A H 0.962245 0.743892 0.291897 0.108 Uiso 1 1 calc R U . . .
H19B H 0.918925 0.629496 0.233862 0.108 Uiso 1 1 calc R U . . .
C20 C 0.9916(5) 0.6500(5) 0.3605(4) 0.0927(18) Uani 1 1 d . . . . .
C21 C 1.0363(5) 0.7169(5) 0.4419(4) 0.1000(19) Uani 1 1 d . . . . .
H21 H 1.025563 0.781066 0.455607 0.120 Uiso 1 1 calc R U . . .
C22 C 1.0997(5) 0.6915(6) 0.5077(4) 0.103(2) Uani 1 1 d . . . . .
C27 C 1.1230(6) 0.5941(7) 0.4799(5) 0.106(2) Uani 1 1 d . . . . .
C26 C 1.1937(7) 0.5699(7) 0.5415(6) 0.137(3) Uani 1 1 d . . . . .
H26 H 1.214502 0.509673 0.525733 0.165 Uiso 1 1 calc R U . . .
C25 C 1.2313(8) 0.6387(9) 0.6263(7) 0.155(4) Uani 1 1 d . . . . .
H25 H 1.276396 0.623128 0.667544 0.186 Uiso 1 1 calc R U . . .
C24 C 1.2028(7) 0.7306(9) 0.6508(5) 0.145(3) Uani 1 1 d . . . . .
H24 H 1.228275 0.774411 0.707975 0.174 Uiso 1 1 calc R U . . .
C23 C 1.1382(6) 0.7570(7) 0.5919(4) 0.134(3) Uani 1 1 d . . . . .
H23 H 1.120448 0.818499 0.608654 0.160 Uiso 1 1 calc R U . . .
C28 C 1.0776(6) 0.5301(6) 0.3991(5) 0.118(2) Uani 1 1 d . . . . .
H28 H 1.090890 0.466813 0.382684 0.141 Uiso 1 1 calc R U . . .
C29 C 1.0129(6) 0.5549(6) 0.3405(4) 0.108(2) Uani 1 1 d . . . . .
H29 H 0.981386 0.507592 0.285166 0.130 Uiso 1 1 calc R U . . .
C18 C 0.7331(5) 0.5766(5) 0.3174(4) 0.0991(19) Uani 1 1 d . . . . .
H18A H 0.751961 0.520490 0.276739 0.119 Uiso 1 1 calc R U . . .
H18B H 0.762667 0.580105 0.376138 0.119 Uiso 1 1 calc R U . . .
C17 C 0.6005(6) 0.5580(5) 0.3056(4) 0.0919(17) Uani 1 1 d . . . . .
C16 C 0.5316(7) 0.5052(6) 0.3514(5) 0.123(2) Uani 1 1 d . . . . .
H16 H 0.568617 0.484993 0.393214 0.148 Uiso 1 1 calc R U . . .
C15 C 0.4090(8) 0.4828(6) 0.3349(6) 0.133(3) Uani 1 1 d . . . . .
H15 H 0.361543 0.446242 0.364499 0.160 Uiso 1 1 calc R U . . .
C14 C 0.3573(6) 0.5151(6) 0.2743(5) 0.120(2) Uani 1 1 d . . . . .
H14 H 0.274198 0.502184 0.262728 0.144 Uiso 1 1 calc R U . . .
C13 C 0.4303(6) 0.5668(5) 0.2309(4) 0.0942(17) Uani 1 1 d . . . . .
H13 H 0.394523 0.587013 0.188560 0.113 Uiso 1 1 calc R U . . .
C32 C 0.7347(5) 0.9058(4) 0.2314(4) 0.0936(17) Uani 1 1 d . . . . .
H32A H 0.765173 0.974920 0.271088 0.112 Uiso 1 1 calc R U . . .
H32B H 0.664322 0.900984 0.192112 0.112 Uiso 1 1 calc R U . . .
C33 C 0.8304(5) 0.8786(5) 0.1795(4) 0.0881(16) Uani 1 1 d . . . . .
C37 C 0.9006(6) 0.7521(5) 0.0982(4) 0.0987(19) Uani 1 1 d . . . . .
H37 H 0.894231 0.683588 0.074289 0.118 Uiso 1 1 calc R U . . .
C36 C 0.9926(7) 0.8213(7) 0.0847(5) 0.124(2) Uani 1 1 d . . . . .
H36 H 1.048506 0.800119 0.051991 0.149 Uiso 1 1 calc R U . . .
C35 C 1.0036(7) 0.9229(7) 0.1191(6) 0.142(3) Uani 1 1 d . . . . .
H35 H 1.066214 0.971011 0.109675 0.171 Uiso 1 1 calc R U . . .
C34 C 0.9211(7) 0.9512(6) 0.1670(6) 0.128(3) Uani 1 1 d . . . . .
H34 H 0.926248 1.019425 0.191081 0.154 Uiso 1 1 calc R U . . .
O2 O 0.3019(10) 0.1830(10) 0.3378(9) 0.322(7) Uani 1 1 d . . . . .
O4 O 0.2307(12) 0.2981(8) 0.4141(8) 0.318(6) Uani 1 1 d . . . . .
O3 O 0.1314(9) 0.1444(7) 0.3858(7) 0.278(5) Uani 1 1 d . . . . .
O1 O 0.1525(14) 0.2152(14) 0.2851(8) 0.412(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N5 1.983(4) . ?
Fe1 N4 1.976(4) . ?
Fe1 N6 1.956(5) . ?
Fe1 C2 1.913(6) 2_665 ?
Fe1 C1 1.906(6) . ?
Fe1 C3 1.921(6) . ?
Fe2 N2 2.102(5) . ?
Fe2 N9 2.198(5) . ?
Fe2 N7 2.265(4) . ?
Fe2 N8 2.259(4) . ?
Fe2 N10 2.203(5) . ?
Fe2 N1 2.121(5) . ?
Cl1 O2 1.287(8) . ?
Cl1 O4 1.352(10) . ?
Cl1 O3 1.334(8) . ?
Cl1 O1 1.263(9) . ?
N3 C3 1.135(6) . ?
N5 N12 1.375(6) . ?
N5 C7 1.323(7) . ?
N4 N11 1.357(6) . ?
N4 C4 1.327(6) . ?
N2 C2 1.153(7) . ?
N9 C33 1.339(7) . ?
N9 C37 1.336(6) . ?
N12 C9 1.335(7) . ?
N12 B1 1.535(8) . ?
N11 B1 1.542(8) . ?
N11 C6 1.334(7) . ?
N13 N6 1.383(6) . ?
N13 B1 1.513(8) . ?
N13 C12 1.320(8) . ?
N6 C10 1.328(7) . ?
N7 C38 1.506(6) . ?
N7 C31 1.486(7) . ?
N7 C32 1.484(7) . ?
N8 C30 1.500(7) . ?
N8 C19 1.480(6) . ?
N8 C18 1.489(7) . ?
N10 C17 1.335(7) . ?
N10 C13 1.335(7) . ?
N1 C1 1.155(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.363(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.368(9) . ?
C9 H9 0.9300 . ?
B1 H1 0.9800 . ?
C6 H6 0.9300 . ?
C6 C5 1.361(9) . ?
C5 H5 0.9300 . ?
C5 C4 1.368(8) . ?
C4 H4 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.406(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.341(9) . ?
C12 H12 0.9300 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.516(7) . ?
C39 C48 1.357(8) . ?
C39 C40 1.426(8) . ?
C48 H48 0.9300 . ?
C48 C47 1.419(8) . ?
C47 C46 1.434(9) . ?
C47 C42 1.388(9) . ?
C46 H46 0.9300 . ?
C46 C45 1.348(9) . ?
C45 H45 0.9300 . ?
C45 C44 1.411(11) . ?
C44 H44 0.9300 . ?
C44 C43 1.370(11) . ?
C43 H43 0.9300 . ?
C43 C42 1.462(9) . ?
C42 C41 1.400(9) . ?
C41 H41 0.9300 . ?
C41 C40 1.400(8) . ?
C40 H40 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C30 1.498(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.539(8) . ?
C20 C21 1.354(8) . ?
C20 C29 1.405(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.435(8) . ?
C22 C27 1.447(9) . ?
C22 C23 1.374(8) . ?
C27 C26 1.421(9) . ?
C27 C28 1.334(9) . ?
C26 H26 0.9300 . ?
C26 C25 1.397(12) . ?
C25 H25 0.9300 . ?
C25 C24 1.401(12) . ?
C24 H24 0.9300 . ?
C24 C23 1.366(11) . ?
C23 H23 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.350(9) . ?
C29 H29 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.484(8) . ?
C17 C16 1.383(9) . ?
C16 H16 0.9300 . ?
C16 C15 1.367(10) . ?
C15 H15 0.9300 . ?
C15 C14 1.366(10) . ?
C14 H14 0.9300 . ?
C14 C13 1.370(9) . ?
C13 H13 0.9300 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.514(7) . ?
C33 C34 1.366(8) . ?
C37 H37 0.9300 . ?
C37 C36 1.352(9) . ?
C36 H36 0.9300 . ?
C36 C35 1.374(9) . ?
C35 H35 0.9300 . ?
C35 C34 1.355(9) . ?
C34 H34 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Fe1 N5 87.12(18) . . ?
N6 Fe1 N5 89.59(19) . . ?
N6 Fe1 N4 88.62(19) . . ?
C2 Fe1 N5 178.66(19) 2_665 . ?
C2 Fe1 N4 91.88(19) 2_665 . ?
C2 Fe1 N6 91.3(2) 2_665 . ?
C2 Fe1 C3 88.8(2) 2_665 . ?
C1 Fe1 N5 94.0(2) . . ?
C1 Fe1 N4 178.89(19) . . ?
C1 Fe1 N6 91.4(2) . . ?
C1 Fe1 C2 87.0(2) . 2_665 ?
C1 Fe1 C3 88.0(2) . . ?
C3 Fe1 N5 90.4(2) . . ?
C3 Fe1 N4 91.9(2) . . ?
C3 Fe1 N6 179.4(2) . . ?
N2 Fe2 N9 94.09(18) . . ?
N2 Fe2 N7 91.66(16) . . ?
N2 Fe2 N8 163.37(17) . . ?
N2 Fe2 N10 90.59(18) . . ?
N2 Fe2 N1 99.16(16) . . ?
N9 Fe2 N7 75.52(16) . . ?
N9 Fe2 N8 98.10(17) . . ?
N9 Fe2 N10 172.73(17) . . ?
N8 Fe2 N7 80.55(17) . . ?
N10 Fe2 N7 98.81(16) . . ?
N10 Fe2 N8 76.26(18) . . ?
N1 Fe2 N9 93.80(18) . . ?
N1 Fe2 N7 165.38(16) . . ?
N1 Fe2 N8 91.31(17) . . ?
N1 Fe2 N10 90.93(18) . . ?
O2 Cl1 O4 109.3(9) . . ?
O2 Cl1 O3 114.0(7) . . ?
O3 Cl1 O4 104.1(6) . . ?
O1 Cl1 O2 110.0(9) . . ?
O1 Cl1 O4 105.0(10) . . ?
O1 Cl1 O3 113.7(9) . . ?
N12 N5 Fe1 119.0(3) . . ?
C7 N5 Fe1 134.1(5) . . ?
C7 N5 N12 106.6(5) . . ?
N11 N4 Fe1 120.1(3) . . ?
C4 N4 Fe1 134.0(4) . . ?
C4 N4 N11 105.6(5) . . ?
C2 N2 Fe2 171.6(5) . . ?
C33 N9 Fe2 115.5(4) . . ?
C37 N9 Fe2 125.8(4) . . ?
C37 N9 C33 118.2(5) . . ?
N5 N12 B1 118.7(5) . . ?
C9 N12 N5 108.3(5) . . ?
C9 N12 B1 132.8(6) . . ?
N4 N11 B1 118.2(5) . . ?
C6 N11 N4 108.6(5) . . ?
C6 N11 B1 132.8(6) . . ?
N6 N13 B1 119.2(5) . . ?
C12 N13 N6 107.9(5) . . ?
C12 N13 B1 133.0(6) . . ?
N13 N6 Fe1 119.1(4) . . ?
C10 N6 Fe1 133.1(5) . . ?
C10 N6 N13 107.8(5) . . ?
N2 C2 Fe1 179.2(5) . 2_665 ?
C38 N7 Fe2 112.9(3) . . ?
C31 N7 Fe2 104.1(3) . . ?
C31 N7 C38 112.0(4) . . ?
C32 N7 Fe2 105.8(3) . . ?
C32 N7 C38 111.4(4) . . ?
C32 N7 C31 110.2(5) . . ?
C30 N8 Fe2 104.2(3) . . ?
C19 N8 Fe2 114.0(3) . . ?
C19 N8 C30 113.0(4) . . ?
C19 N8 C18 110.8(5) . . ?
C18 N8 Fe2 105.8(3) . . ?
C18 N8 C30 108.5(5) . . ?
C17 N10 Fe2 114.7(4) . . ?
C17 N10 C13 117.9(5) . . ?
C13 N10 Fe2 127.3(4) . . ?
C1 N1 Fe2 165.2(5) . . ?
N1 C1 Fe1 177.6(5) . . ?
N3 C3 Fe1 179.4(5) . . ?
N5 C7 H7 124.6 . . ?
N5 C7 C8 110.8(6) . . ?
C8 C7 H7 124.6 . . ?
C7 C8 H8 127.3 . . ?
C7 C8 C9 105.4(6) . . ?
C9 C8 H8 127.3 . . ?
N12 C9 C8 108.9(6) . . ?
N12 C9 H9 125.5 . . ?
C8 C9 H9 125.5 . . ?
N12 B1 N11 105.8(5) . . ?
N12 B1 H1 111.7 . . ?
N11 B1 H1 111.7 . . ?
N13 B1 N12 108.6(5) . . ?
N13 B1 N11 107.1(5) . . ?
N13 B1 H1 111.7 . . ?
N11 C6 H6 124.9 . . ?
N11 C6 C5 110.2(6) . . ?
C5 C6 H6 124.9 . . ?
C6 C5 H5 128.3 . . ?
C6 C5 C4 103.4(6) . . ?
C4 C5 H5 128.3 . . ?
N4 C4 C5 112.2(6) . . ?
N4 C4 H4 123.9 . . ?
C5 C4 H4 123.9 . . ?
N6 C10 H10 126.0 . . ?
N6 C10 C11 108.0(7) . . ?
C11 C10 H10 126.0 . . ?
C10 C11 H11 127.0 . . ?
C12 C11 C10 105.9(7) . . ?
C12 C11 H11 127.0 . . ?
N13 C12 C11 110.4(7) . . ?
N13 C12 H12 124.8 . . ?
C11 C12 H12 124.8 . . ?
N7 C38 H38A 108.7 . . ?
N7 C38 H38B 108.7 . . ?
N7 C38 C39 114.0(4) . . ?
H38A C38 H38B 107.6 . . ?
C39 C38 H38A 108.7 . . ?
C39 C38 H38B 108.7 . . ?
C48 C39 C38 119.5(6) . . ?
C48 C39 C40 119.6(5) . . ?
C40 C39 C38 120.9(5) . . ?
C39 C48 H48 119.0 . . ?
C39 C48 C47 122.0(6) . . ?
C47 C48 H48 119.0 . . ?
C48 C47 C46 121.0(7) . . ?
C42 C47 C48 117.9(7) . . ?
C42 C47 C46 121.1(7) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 C47 120.2(8) . . ?
C45 C46 H46 119.9 . . ?
C46 C45 H45 120.3 . . ?
C46 C45 C44 119.4(8) . . ?
C44 C45 H45 120.3 . . ?
C45 C44 H44 118.6 . . ?
C43 C44 C45 122.9(7) . . ?
C43 C44 H44 118.6 . . ?
C44 C43 H43 120.9 . . ?
C44 C43 C42 118.3(8) . . ?
C42 C43 H43 120.9 . . ?
C47 C42 C43 118.0(8) . . ?
C47 C42 C41 121.4(6) . . ?
C41 C42 C43 120.6(8) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 C42 119.6(7) . . ?
C40 C41 H41 120.2 . . ?
C39 C40 H40 120.3 . . ?
C41 C40 C39 119.3(6) . . ?
C41 C40 H40 120.3 . . ?
N7 C31 H31A 109.8 . . ?
N7 C31 H31B 109.8 . . ?
N7 C31 C30 109.4(5) . . ?
H31A C31 H31B 108.3 . . ?
C30 C31 H31A 109.8 . . ?
C30 C31 H31B 109.8 . . ?
N8 C30 H30A 109.9 . . ?
N8 C30 H30B 109.9 . . ?
C31 C30 N8 109.1(5) . . ?
C31 C30 H30A 109.9 . . ?
C31 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
N8 C19 H19A 108.7 . . ?
N8 C19 H19B 108.7 . . ?
N8 C19 C20 114.1(4) . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
C21 C20 C19 121.7(6) . . ?
C21 C20 C29 117.9(6) . . ?
C29 C20 C19 120.4(5) . . ?
C20 C21 H21 119.1 . . ?
C20 C21 C22 121.8(7) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C27 116.2(6) . . ?
C23 C22 C21 121.8(8) . . ?
C23 C22 C27 121.9(7) . . ?
C26 C27 C22 117.7(7) . . ?
C28 C27 C22 120.0(7) . . ?
C28 C27 C26 122.3(9) . . ?
C27 C26 H26 120.8 . . ?
C25 C26 C27 118.4(9) . . ?
C25 C26 H26 120.8 . . ?
C26 C25 H25 119.2 . . ?
C26 C25 C24 121.6(9) . . ?
C24 C25 H25 119.2 . . ?
C25 C24 H24 119.5 . . ?
C23 C24 C25 121.1(9) . . ?
C23 C24 H24 119.5 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.2(9) . . ?
C24 C23 H23 120.4 . . ?
C27 C28 H28 119.1 . . ?
C27 C28 C29 121.7(8) . . ?
C29 C28 H28 119.1 . . ?
C20 C29 H29 119.0 . . ?
C28 C29 C20 122.0(7) . . ?
C28 C29 H29 119.0 . . ?
N8 C18 H18A 109.3 . . ?
N8 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C17 C18 N8 111.6(5) . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
N10 C17 C18 117.6(6) . . ?
N10 C17 C16 121.5(6) . . ?
C16 C17 C18 120.8(6) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 C17 119.8(7) . . ?
C15 C16 H16 120.1 . . ?
C16 C15 H15 120.6 . . ?
C14 C15 C16 118.8(7) . . ?
C14 C15 H15 120.6 . . ?
C15 C14 H14 120.6 . . ?
C15 C14 C13 118.8(7) . . ?
C13 C14 H14 120.6 . . ?
N10 C13 C14 123.2(6) . . ?
N10 C13 H13 118.4 . . ?
C14 C13 H13 118.4 . . ?
N7 C32 H32A 109.8 . . ?
N7 C32 H32B 109.8 . . ?
N7 C32 C33 109.3(5) . . ?
H32A C32 H32B 108.3 . . ?
C33 C32 H32A 109.8 . . ?
C33 C32 H32B 109.8 . . ?
N9 C33 C32 116.1(5) . . ?
N9 C33 C34 122.3(5) . . ?
C34 C33 C32 121.6(6) . . ?
N9 C37 H37 119.2 . . ?
N9 C37 C36 121.6(6) . . ?
C36 C37 H37 119.2 . . ?
C37 C36 H36 119.9 . . ?
C37 C36 C35 120.3(7) . . ?
C35 C36 H36 119.9 . . ?
C36 C35 H35 120.8 . . ?
C34 C35 C36 118.3(7) . . ?
C34 C35 H35 120.8 . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.3(7) . . ?
C35 C34 H34 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N5 N12 C9 175.0(4) . . . . ?
Fe1 N5 N12 B1 0.1(6) . . . . ?
Fe1 N5 C7 C8 -173.7(4) . . . . ?
Fe1 N4 N11 B1 -0.7(6) . . . . ?
Fe1 N4 N11 C6 -174.9(4) . . . . ?
Fe1 N4 C4 C5 174.4(4) . . . . ?
Fe1 N6 C10 C11 179.1(4) . . . . ?
Fe2 N9 C33 C32 -8.7(6) . . . . ?
Fe2 N9 C33 C34 173.0(5) . . . . ?
Fe2 N9 C37 C36 -171.5(5) . . . . ?
Fe2 N7 C38 C39 176.6(4) . . . . ?
Fe2 N7 C31 C30 -47.0(4) . . . . ?
Fe2 N7 C32 C33 -45.1(5) . . . . ?
Fe2 N8 C30 C31 -46.2(5) . . . . ?
Fe2 N8 C19 C20 -167.9(4) . . . . ?
Fe2 N8 C18 C17 -40.4(5) . . . . ?
Fe2 N10 C17 C18 -6.2(7) . . . . ?
Fe2 N10 C17 C16 177.0(5) . . . . ?
Fe2 N10 C13 C14 -176.5(5) . . . . ?
N5 N12 C9 C8 -0.3(7) . . . . ?
N5 N12 B1 N11 58.4(6) . . . . ?
N5 N12 B1 N13 -56.3(7) . . . . ?
N5 C7 C8 C9 0.2(7) . . . . ?
N4 N11 B1 N12 -58.2(6) . . . . ?
N4 N11 B1 N13 57.5(7) . . . . ?
N4 N11 C6 C5 -0.6(7) . . . . ?
N9 C33 C34 C35 -0.9(12) . . . . ?
N9 C37 C36 C35 -0.3(12) . . . . ?
N12 N5 C7 C8 -0.4(6) . . . . ?
N11 N4 C4 C5 0.3(6) . . . . ?
N11 C6 C5 C4 0.8(7) . . . . ?
N13 N6 C10 C11 0.3(6) . . . . ?
N6 N13 B1 N12 56.4(7) . . . . ?
N6 N13 B1 N11 -57.4(7) . . . . ?
N6 N13 C12 C11 0.9(7) . . . . ?
N6 C10 C11 C12 0.2(8) . . . . ?
N7 C38 C39 C48 -83.5(7) . . . . ?
N7 C38 C39 C40 97.8(6) . . . . ?
N7 C31 C30 N8 66.6(5) . . . . ?
N7 C32 C33 N9 37.7(7) . . . . ?
N7 C32 C33 C34 -144.0(6) . . . . ?
N8 C19 C20 C21 -76.6(7) . . . . ?
N8 C19 C20 C29 103.8(6) . . . . ?
N8 C18 C17 N10 33.0(7) . . . . ?
N8 C18 C17 C16 -150.2(6) . . . . ?
N10 C17 C16 C15 1.3(11) . . . . ?
C7 N5 N12 C9 0.4(6) . . . . ?
C7 N5 N12 B1 -174.5(5) . . . . ?
C7 C8 C9 N12 0.1(8) . . . . ?
C9 N12 B1 N11 -115.0(7) . . . . ?
C9 N12 B1 N13 130.3(7) . . . . ?
B1 N12 C9 C8 173.6(6) . . . . ?
B1 N11 C6 C5 -173.6(6) . . . . ?
B1 N13 N6 Fe1 0.2(6) . . . . ?
B1 N13 N6 C10 179.2(5) . . . . ?
B1 N13 C12 C11 -179.0(6) . . . . ?
C6 N11 B1 N12 114.3(7) . . . . ?
C6 N11 B1 N13 -130.0(6) . . . . ?
C6 C5 C4 N4 -0.6(7) . . . . ?
C4 N4 N11 B1 174.4(5) . . . . ?
C4 N4 N11 C6 0.2(6) . . . . ?
C10 C11 C12 N13 -0.7(8) . . . . ?
C12 N13 N6 Fe1 -179.7(4) . . . . ?
C12 N13 N6 C10 -0.7(6) . . . . ?
C12 N13 B1 N12 -123.7(7) . . . . ?
C12 N13 B1 N11 122.5(7) . . . . ?
C38 N7 C31 C30 75.3(5) . . . . ?
C38 N7 C32 C33 -168.1(4) . . . . ?
C38 C39 C48 C47 176.5(5) . . . . ?
C38 C39 C40 C41 -179.5(5) . . . . ?
C39 C48 C47 C46 -174.2(5) . . . . ?
C39 C48 C47 C42 4.1(8) . . . . ?
C48 C39 C40 C41 1.8(8) . . . . ?
C48 C47 C46 C45 177.5(6) . . . . ?
C48 C47 C42 C43 179.7(5) . . . . ?
C48 C47 C42 C41 -0.4(9) . . . . ?
C47 C46 C45 C44 2.6(10) . . . . ?
C47 C42 C41 C40 -2.4(9) . . . . ?
C46 C47 C42 C43 -2.1(9) . . . . ?
C46 C47 C42 C41 177.8(5) . . . . ?
C46 C45 C44 C43 -1.8(12) . . . . ?
C45 C44 C43 C42 -0.9(11) . . . . ?
C44 C43 C42 C47 2.8(9) . . . . ?
C44 C43 C42 C41 -177.1(6) . . . . ?
C43 C42 C41 C40 177.5(5) . . . . ?
C42 C47 C46 C45 -0.7(9) . . . . ?
C42 C41 C40 C39 1.7(9) . . . . ?
C40 C39 C48 C47 -4.7(8) . . . . ?
C31 N7 C38 C39 59.5(6) . . . . ?
C31 N7 C32 C33 66.8(5) . . . . ?
C30 N8 C19 C20 73.4(7) . . . . ?
C30 N8 C18 C17 70.9(6) . . . . ?
C19 N8 C30 C31 78.1(6) . . . . ?
C19 N8 C18 C17 -164.5(5) . . . . ?
C19 C20 C21 C22 178.1(5) . . . . ?
C19 C20 C29 C28 178.3(6) . . . . ?
C20 C21 C22 C27 5.6(9) . . . . ?
C20 C21 C22 C23 -175.7(6) . . . . ?
C21 C20 C29 C28 -1.3(10) . . . . ?
C21 C22 C27 C26 175.1(6) . . . . ?
C21 C22 C27 C28 -5.5(9) . . . . ?
C21 C22 C23 C24 -177.1(7) . . . . ?
C22 C27 C26 C25 3.3(10) . . . . ?
C22 C27 C28 C29 2.2(10) . . . . ?
C27 C22 C23 C24 1.6(10) . . . . ?
C27 C26 C25 C24 -1.2(13) . . . . ?
C27 C28 C29 C20 1.3(10) . . . . ?
C26 C27 C28 C29 -178.4(7) . . . . ?
C26 C25 C24 C23 -0.9(14) . . . . ?
C25 C24 C23 C22 0.7(12) . . . . ?
C23 C22 C27 C26 -3.6(10) . . . . ?
C23 C22 C27 C28 175.8(6) . . . . ?
C28 C27 C26 C25 -176.1(7) . . . . ?
C29 C20 C21 C22 -2.3(9) . . . . ?
C18 N8 C30 C31 -158.6(5) . . . . ?
C18 N8 C19 C20 -48.6(6) . . . . ?
C18 C17 C16 C15 -175.4(7) . . . . ?
C17 N10 C13 C14 1.7(9) . . . . ?
C17 C16 C15 C14 -1.2(12) . . . . ?
C16 C15 C14 C13 1.4(12) . . . . ?
C15 C14 C13 N10 -1.7(11) . . . . ?
C13 N10 C17 C18 175.3(5) . . . . ?
C13 N10 C17 C16 -1.5(9) . . . . ?
C32 N7 C38 C39 -64.5(6) . . . . ?
C32 N7 C31 C30 -160.0(4) . . . . ?
C32 C33 C34 C35 -179.1(7) . . . . ?
C33 N9 C37 C36 -0.5(9) . . . . ?
C37 N9 C33 C32 179.4(5) . . . . ?
C37 N9 C33 C34 1.1(9) . . . . ?
C37 C36 C35 C34 0.5(13) . . . . ?
C36 C35 C34 C33 0.0(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-100K
_database_code_depnum_ccdc_archive 'CCDC 2183792'
loop_
_audit_author_name
_audit_author_address
'jia shuwen'
;Central China Normal University
China
;
_audit_update_record             
;
2023-12-28 deposited with the CCDC.	2024-01-09 downloaded from the CCDC.
;
_audit_creation_date             2023-12-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H88 B2 Fe4 N26, 2(Cl O4)'
_chemical_formula_sum            'C96 H88 B2 Cl2 Fe4 N26 O8'
_chemical_formula_weight         2049.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.998(3)
_cell_length_b                   15.766(5)
_cell_length_c                   16.541(5)
_cell_angle_alpha                110.445(4)
_cell_angle_beta                 93.745(5)
_cell_angle_gamma                108.936(4)
_cell_volume                     2489.8(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3489
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.87
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   56.98
_shelx_estimated_absorpt_T_min   2.40
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5861
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1058
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0769
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16395
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        24.405
_diffrn_reflns_theta_max         24.405
_diffrn_reflns_theta_min         1.341
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5320
_reflns_number_total             8090
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.236
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     768
_refine_ls_number_reflns         8090
_refine_ls_number_restraints     421
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_gt           0.0886
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1408P)²+8.5232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2406
_refine_ls_wR_factor_ref         0.2725
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 Cl1A-O1A = Cl1A-O2A = Cl1A-O4A = Cl1A-O3A
 1.44 with sigma of 0.01
 O1-O2 = O1-O3 = O1-O4 = O2-O3 = O2-O4 = O3-O4
 2.35 with sigma of 0.02
 O1A-O2A = O1A-O3A = O1A-O4A = O2A-O3A = O2A-O4A = O3A-O4A
 2.35 with sigma of 0.02
 Cl1-O4 = Cl1-O1 = Cl1-O2 = Cl1-O3 = Cl1A-O1A = Cl1A-O2A = Cl1A-O4A = Cl1A-O3A
 1.44 with sigma of 0.01
 N8-C19 \\sim N8-C19A
 with sigma of 0.02
 C19-C20 \\sim C19A-C20A
 with sigma of 0.02
 C29-C23 \\sim C29A-C23A
 with sigma of 0.04
 C28-C26 \\sim C28A-C26A
 with sigma of 0.04
 C20-C21 \\sim C20A-C21A
 with sigma of 0.02
 C29-C28 \\sim C29A-C28A
 with sigma of 0.02
 C20-C29 \\sim C20A-C29A
 with sigma of 0.02
 C28-C23 \\sim C28A-C23A
 with sigma of 0.02
 C28-C22 \\sim C28A-C22A
 with sigma of 0.04
 C27-C23 \\sim C27A-C23A
 with sigma of 0.04
 C27-C26 \\sim C27A-C26A
 with sigma of 0.02
 C24-C22 \\sim C24A-C22A
 with sigma of 0.04
 C26-C25 \\sim C26A-C25A
 with sigma of 0.02
 C25-C24 \\sim C25A-C24A
 with sigma of 0.02
 C24-C23 \\sim C24A-C23A
 with sigma of 0.02
 C28-C27 \\sim C28A-C27A
 with sigma of 0.02
 C29-C21 \\sim C29A-C21A
 with sigma of 0.04
 C23-C22 \\sim C23A-C22A
 with sigma of 0.02
 C28-C24 \\sim C28A-C24A
 with sigma of 0.04
 C22-C21 \\sim C22A-C21A
 with sigma of 0.02
 C27-C25 \\sim C27A-C25A
 with sigma of 0.04
 C26-C24 \\sim C26A-C24A
 with sigma of 0.04
 C25-C23 \\sim C25A-C23A
 with sigma of 0.04
 N8-C20 \\sim N8-C20A
 with sigma of 0.04
 C19-C29 \\sim C19A-C29A
 with sigma of 0.04
 C19-C21 \\sim C19A-C21A
 with sigma of 0.04
 C23-C21 \\sim C23A-C21A
 with sigma of 0.04
 C20-C28 \\sim C20A-C28A
 with sigma of 0.04
 C20-C22 \\sim C20A-C22A
 with sigma of 0.04
 C29-C27 \\sim C29A-C27A
 with sigma of 0.04
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(Cl1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C20A) \\sim Ueq, Uanis(C21A) \\sim Ueq, Uanis(C22A) \\sim Ueq,
Uanis(C23A) \\sim Ueq, Uanis(C28A) \\sim Ueq, Uanis(C29A) \\sim Ueq,
Uanis(C24A) \\sim Ueq, Uanis(C26A) \\sim Ueq, Uanis(C27A) \\sim Ueq,
Uanis(C25A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C19A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3) \\sim Ueq, Uanis(O2A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O4) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O3) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O2) \\sim
Ueq, Uanis(O4) \\sim Ueq, Uanis(O4A) \\sim Ueq: with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Others
 Sof(Cl1A)=Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=1-FVAR(1)
 Sof(Cl1)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=FVAR(1)
 Sof(C19A)=Sof(H19C)=Sof(H19D)=Sof(C20A)=Sof(C29A)=Sof(H29A)=Sof(C28A)=
 Sof(C27A)=Sof(H27A)=Sof(C26A)=Sof(H26A)=Sof(C25A)=Sof(H25A)=Sof(C24A)=
 Sof(H24A)=Sof(C23A)=Sof(C22A)=Sof(H22A)=Sof(C21A)=Sof(H21A)=1-FVAR(2)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(C29)=Sof(H29)=Sof(C28)=Sof(C27)=
 Sof(H27)=Sof(C26)=Sof(H26)=Sof(C25)=Sof(H25)=Sof(C24)=Sof(H24)=Sof(C23)=
 Sof(C22)=Sof(H22)=Sof(C21)=Sof(H21)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 B1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C30(H30A,H30B), C31(H31A,H31B), C38(H38A,H38B), C37(H37A,
 H37B), C19(H19A,H19B), C19A(H19C,H19D)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C40(H40), C41(H41), C43(H43), C44(H44),
  C45(H45), C46(H46), C48(H48), C35(H35), C34(H34), C33(H33), C32(H32),
 C29(H29), C27(H27), C26(H26), C25(H25), C24(H24), C22(H22), C21(H21),
 C29A(H29A), C27A(H27A), C26A(H26A), C25A(H25A), C24A(H24A), C22A(H22A),
 C21A(H21A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_special_details      
;
The structure was solved using Patterson Methods, followed by a Tangent Expansion (ShelXS). RE = 0.2, Nqual =   1, Ralpha = 0.082
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.34331(9) 0.66528(6) 0.99461(7) 0.0427(3) Uani 1 1 d . U . . .
Fe2 Fe 0.30270(8) 0.33336(6) 0.79976(7) 0.0375(3) Uani 1 1 d . U . . .
N2 N 0.5710(5) 0.6810(3) 1.1195(4) 0.0363(13) Uani 1 1 d . U . . .
N1 N 0.2983(6) 0.4554(4) 0.8858(4) 0.0513(16) Uani 1 1 d . U . . .
N3 N 0.1681(6) 0.6087(5) 1.1182(5) 0.0600(18) Uani 1 1 d . U . . .
N5 N 0.1904(6) 0.6602(4) 0.9198(5) 0.0626(19) Uani 1 1 d . U . . .
N12 N 0.2040(7) 0.7315(4) 0.8883(5) 0.074(2) Uani 1 1 d . U . . .
N4 N 0.3769(5) 0.8059(4) 1.0593(4) 0.0410(13) Uani 1 1 d . U . . .
N11 N 0.3753(6) 0.8616(4) 1.0138(4) 0.0470(14) Uani 1 1 d . U . . .
N6 N 0.4546(6) 0.7032(4) 0.9150(4) 0.0472(14) Uani 1 1 d . U . . .
N13 N 0.4380(7) 0.7666(4) 0.8808(4) 0.0564(16) Uani 1 1 d . U . . .
N10 N 0.4570(5) 0.4089(4) 0.7527(4) 0.0424(13) Uani 1 1 d . U . . .
N7 N 0.2616(6) 0.1910(4) 0.6973(4) 0.0502(14) Uani 1 1 d . U . . .
N9 N 0.1410(6) 0.2443(4) 0.8301(4) 0.0444(13) Uani 1 1 d . U . . .
N8 N 0.1994(6) 0.3524(5) 0.6938(4) 0.0538(15) Uani 1 1 d D U . . .
C2 C 0.4846(6) 0.6747(4) 1.0704(5) 0.0350(14) Uani 1 1 d . U . . .
C1 C 0.3127(6) 0.5337(5) 0.9294(5) 0.0454(17) Uani 1 1 d . U . . .
C3 C 0.2336(7) 0.6297(5) 1.0724(6) 0.0488(17) Uani 1 1 d . U . . .
C7 C 0.0616(7) 0.6073(5) 0.9013(7) 0.070(3) Uani 1 1 d . U . . .
H7 H 0.022334 0.551614 0.914407 0.084 Uiso 1 1 calc R U . . .
C8 C -0.0044(9) 0.6464(6) 0.8604(7) 0.090(4) Uani 1 1 d . U . . .
H8 H -0.096805 0.624588 0.841950 0.108 Uiso 1 1 calc R U . . .
C9 C 0.0896(10) 0.7237(6) 0.8511(7) 0.090(3) Uani 1 1 d . U . . .
H9 H 0.074274 0.763623 0.823106 0.108 Uiso 1 1 calc R U . . .
C4 C 0.4034(7) 0.8624(5) 1.1433(5) 0.0449(16) Uani 1 1 d . U . . .
H4 H 0.412504 0.841490 1.189924 0.054 Uiso 1 1 calc R U . . .
C5 C 0.4166(8) 0.9567(5) 1.1549(6) 0.0543(19) Uani 1 1 d . U . . .
H5 H 0.434828 1.011284 1.208710 0.065 Uiso 1 1 calc R U . . .
C6 C 0.3975(7) 0.9530(5) 1.0724(6) 0.0516(18) Uani 1 1 d . U . . .
H6 H 0.399337 1.006300 1.057401 0.062 Uiso 1 1 calc R U . . .
C10 C 0.5493(8) 0.6779(5) 0.8812(6) 0.0583(19) Uani 1 1 d . U . . .
H10 H 0.581374 0.633369 0.892979 0.070 Uiso 1 1 calc R U . . .
C11 C 0.5961(11) 0.7254(6) 0.8259(6) 0.075(3) Uani 1 1 d . U . . .
H11 H 0.662475 0.718684 0.793043 0.090 Uiso 1 1 calc R U . . .
C12 C 0.5290(11) 0.7812(6) 0.8289(6) 0.072(2) Uani 1 1 d . U . . .
H12 H 0.541340 0.824941 0.799895 0.086 Uiso 1 1 calc R U . . .
C13 C 0.5811(6) 0.4162(5) 0.7663(5) 0.0414(16) Uani 1 1 d . U . . .
H13 H 0.605490 0.386598 0.802478 0.050 Uiso 1 1 calc R U . . .
C14 C 0.6747(7) 0.4638(5) 0.7313(5) 0.0477(17) Uani 1 1 d . U . . .
H14 H 0.762695 0.468088 0.743203 0.057 Uiso 1 1 calc R U . . .
C15 C 0.6391(8) 0.5060(6) 0.6777(6) 0.058(2) Uani 1 1 d . U . . .
H15 H 0.702243 0.539394 0.651771 0.070 Uiso 1 1 calc R U . . .
C16 C 0.5121(7) 0.4987(6) 0.6627(5) 0.0540(19) Uani 1 1 d . U . . .
H16 H 0.485479 0.526721 0.625699 0.065 Uiso 1 1 calc R U . . .
C17 C 0.4231(7) 0.4508(5) 0.7014(5) 0.0453(16) Uani 1 1 d . U . . .
C18 C 0.2823(7) 0.4440(6) 0.6921(6) 0.057(2) Uani 1 1 d . U . . .
H18A H 0.274512 0.498924 0.741055 0.068 Uiso 1 1 calc R U . . .
H18B H 0.254218 0.448054 0.635959 0.068 Uiso 1 1 calc R U . . .
C30 C 0.1925(8) 0.2696(7) 0.6114(5) 0.065(2) Uani 1 1 d . U . . .
H30A H 0.125880 0.261362 0.563147 0.078 Uiso 1 1 calc R U . . .
H30B H 0.278524 0.283807 0.593312 0.078 Uiso 1 1 calc R U . . .
C31 C 0.1573(8) 0.1792(6) 0.6278(5) 0.060(2) Uani 1 1 d . U . . .
H31A H 0.148454 0.123522 0.572948 0.072 Uiso 1 1 calc R U . . .
H31B H 0.072215 0.165673 0.647082 0.072 Uiso 1 1 calc R U . . .
C38 C 0.3785(7) 0.1809(5) 0.6603(5) 0.0534(19) Uani 1 1 d . U . . .
H38A H 0.451406 0.201043 0.709703 0.064 Uiso 1 1 calc R U . . .
H38B H 0.405642 0.226610 0.630465 0.064 Uiso 1 1 calc R U . . .
C39 C 0.3594(7) 0.0812(6) 0.5965(6) 0.058(2) Uani 1 1 d . U . . .
C40 C 0.3970(8) 0.0162(6) 0.6236(6) 0.067(2) Uani 1 1 d . U . . .
H40 H 0.426526 0.035018 0.684751 0.080 Uiso 1 1 calc R U . . .
C41 C 0.3934(8) -0.0713(6) 0.5676(6) 0.067(2) Uani 1 1 d . U . . .
H41 H 0.424888 -0.111111 0.587960 0.081 Uiso 1 1 calc R U . . .
C42 C 0.3421(7) -0.1003(6) 0.4796(6) 0.061(2) Uani 1 1 d . U . . .
C43 C 0.3356(8) -0.1932(6) 0.4150(7) 0.078(3) Uani 1 1 d . U . . .
H43 H 0.370926 -0.232790 0.433146 0.094 Uiso 1 1 calc R U . . .
C44 C 0.2817(8) -0.2226(7) 0.3325(7) 0.081(3) Uani 1 1 d . U . . .
H44 H 0.272589 -0.285235 0.291588 0.098 Uiso 1 1 calc R U . . .
C45 C 0.2366(9) -0.1608(7) 0.3037(7) 0.083(3) Uani 1 1 d . U . . .
H45 H 0.199025 -0.182297 0.243300 0.099 Uiso 1 1 calc R U . . .
C46 C 0.2465(9) -0.0710(7) 0.3614(6) 0.072(2) Uani 1 1 d . U . . .
H46 H 0.217601 -0.029835 0.341377 0.086 Uiso 1 1 calc R U . . .
C47 C 0.2984(8) -0.0416(6) 0.4480(6) 0.065(2) Uani 1 1 d . U . . .
C48 C 0.3131(8) 0.0540(6) 0.5104(6) 0.066(2) Uani 1 1 d . U . . .
H48 H 0.290112 0.097482 0.490555 0.080 Uiso 1 1 calc R U . . .
C37 C 0.2099(8) 0.1210(5) 0.7381(6) 0.058(2) Uani 1 1 d . U . . .
H37A H 0.283300 0.118833 0.774190 0.070 Uiso 1 1 calc R U . . .
H37B H 0.162836 0.055068 0.691608 0.070 Uiso 1 1 calc R U . . .
C36 C 0.1184(8) 0.1504(5) 0.7947(6) 0.0532(19) Uani 1 1 d . U . . .
C35 C 0.0150(10) 0.0805(7) 0.8085(8) 0.084(3) Uani 1 1 d . U . . .
H35 H -0.000168 0.013103 0.780484 0.101 Uiso 1 1 calc R U . . .
C34 C -0.0644(11) 0.1113(8) 0.8637(9) 0.092(4) Uani 1 1 d . U . . .
H34 H -0.136393 0.065623 0.873672 0.110 Uiso 1 1 calc R U . . .
C33 C -0.0365(10) 0.2103(7) 0.9040(7) 0.072(3) Uani 1 1 d . U . . .
H33 H -0.086111 0.234215 0.944951 0.086 Uiso 1 1 calc R U . . .
C32 C 0.0642(8) 0.2736(6) 0.8841(5) 0.0549(19) Uani 1 1 d . U . . .
H32 H 0.079910 0.341244 0.909869 0.066 Uiso 1 1 calc R U . . .
C19 C 0.0629(8) 0.3506(9) 0.7035(8) 0.055(3) Uani 0.789(9) 1 d D U P A 1
H19A H 0.007012 0.285187 0.699360 0.066 Uiso 0.789(9) 1 calc R U P A 1
H19B H 0.067551 0.398513 0.762585 0.066 Uiso 0.789(9) 1 calc R U P A 1
C20 C 0.0004(9) 0.3741(8) 0.6343(7) 0.049(2) Uani 0.789(9) 1 d D U P A 1
C29 C -0.0607(9) 0.3055(8) 0.5519(7) 0.056(3) Uani 0.789(9) 1 d D U P A 1
H29 H -0.057931 0.242148 0.534867 0.067 Uiso 0.789(9) 1 calc R U P A 1
C28 C -0.1282(9) 0.3284(8) 0.4919(7) 0.059(3) Uani 0.789(9) 1 d D U P A 1
C27 C -0.1890(10) 0.2563(10) 0.4022(7) 0.073(3) Uani 0.789(9) 1 d D U P A 1
H27 H -0.178514 0.195352 0.381795 0.087 Uiso 0.789(9) 1 calc R U P A 1
C26 C -0.2612(11) 0.2790(10) 0.3485(9) 0.080(3) Uani 0.789(9) 1 d D U P A 1
H26 H -0.301330 0.232666 0.290166 0.096 Uiso 0.789(9) 1 calc R U P A 1
C25 C -0.2783(11) 0.3691(10) 0.3770(8) 0.070(3) Uani 0.789(9) 1 d D U P A 1
H25 H -0.332153 0.381008 0.338258 0.084 Uiso 0.789(9) 1 calc R U P A 1
C24 C -0.2173(11) 0.4412(10) 0.4611(8) 0.064(3) Uani 0.789(9) 1 d D U P A 1
H24 H -0.229259 0.501614 0.479130 0.077 Uiso 0.789(9) 1 calc R U P A 1
C23 C -0.1361(10) 0.4232(9) 0.5206(7) 0.057(3) Uani 0.789(9) 1 d D U P A 1
C22 C -0.0716(12) 0.4887(10) 0.6027(8) 0.063(3) Uani 0.789(9) 1 d D U P A 1
H22 H -0.074775 0.552082 0.622027 0.075 Uiso 0.789(9) 1 calc R U P A 1
C21 C -0.0020(9) 0.4668(9) 0.6588(7) 0.051(2) Uani 0.789(9) 1 d D U P A 1
H21 H 0.045023 0.515587 0.714965 0.062 Uiso 0.789(9) 1 calc R U P A 1
B1 B 0.3400(10) 0.8139(6) 0.9132(7) 0.063(2) Uani 1 1 d . U . . .
H1 H 0.339286 0.862268 0.887237 0.075 Uiso 1 1 calc R U . . .
Cl1 Cl 0.3394(14) 0.2215(8) 0.3790(8) 0.138(4) Uani 0.371(7) 1 d D U P B 1
Cl1A Cl 0.1578(6) 0.2074(4) 0.3447(3) 0.1007(19) Uani 0.629(7) 1 d D U P B 2
O1A O 0.2514(13) 0.1665(10) 0.3113(11) 0.129(5) Uani 0.629(7) 1 d D U P B 2
O2A O 0.0883(17) 0.2089(16) 0.2690(9) 0.200(8) Uani 0.629(7) 1 d D U P B 2
O3A O 0.0712(13) 0.1482(8) 0.3822(8) 0.121(5) Uani 0.629(7) 1 d D U P B 2
O4A O 0.2174(19) 0.3041(7) 0.4119(8) 0.177(7) Uani 0.629(7) 1 d D U P B 2
C19A C 0.084(3) 0.381(3) 0.723(3) 0.061(6) Uani 0.211(9) 1 d D U P A 2
H19C H 0.012527 0.321311 0.719061 0.074 Uiso 0.211(9) 1 calc R U P A 2
H19D H 0.112899 0.425497 0.786207 0.074 Uiso 0.211(9) 1 calc R U P A 2
C20A C 0.028(4) 0.429(2) 0.674(3) 0.075(9) Uani 0.211(9) 1 d D U P A 2
C29A C -0.070(4) 0.378(2) 0.601(3) 0.080(9) Uani 0.211(9) 1 d D U P A 2
H29A H -0.107085 0.308517 0.578414 0.097 Uiso 0.211(9) 1 calc R U P A 2
C28A C -0.117(6) 0.430(2) 0.559(3) 0.086(9) Uani 0.211(9) 1 d D U P A 2
C27A C -0.231(4) 0.374(3) 0.487(3) 0.091(9) Uani 0.211(9) 1 d D U P A 2
H27A H -0.266435 0.304974 0.462673 0.109 Uiso 0.211(9) 1 calc R U P A 2
C26A C -0.283(5) 0.427(3) 0.455(4) 0.091(10) Uani 0.211(9) 1 d D U P A 2
H26A H -0.358109 0.392718 0.408902 0.110 Uiso 0.211(9) 1 calc R U P A 2
C25A C -0.230(5) 0.530(3) 0.489(3) 0.095(10) Uani 0.211(9) 1 d D U P A 2
H25A H -0.268010 0.561713 0.461693 0.114 Uiso 0.211(9) 1 calc R U P A 2
C24A C -0.126(4) 0.587(2) 0.560(3) 0.091(10) Uani 0.211(9) 1 d D U P A 2
H24A H -0.090242 0.655868 0.580488 0.109 Uiso 0.211(9) 1 calc R U P A 2
C23A C -0.075(5) 0.534(2) 0.601(3) 0.089(9) Uani 0.211(9) 1 d D U P A 2
C22A C 0.021(4) 0.582(2) 0.674(3) 0.085(9) Uani 0.211(9) 1 d D U P A 2
H22A H 0.056659 0.651015 0.699979 0.102 Uiso 0.211(9) 1 calc R U P A 2
C21A C 0.067(4) 0.530(2) 0.712(3) 0.080(9) Uani 0.211(9) 1 d D U P A 2
H21A H 0.128820 0.565091 0.765840 0.096 Uiso 0.211(9) 1 calc R U P A 2
O1 O 0.416(2) 0.2695(18) 0.4709(10) 0.161(9) Uani 0.371(7) 1 d D U P B 1
O2 O 0.344(3) 0.2984(16) 0.3514(18) 0.175(11) Uani 0.371(7) 1 d D U P B 1
O3 O 0.404(3) 0.1611(18) 0.3306(17) 0.182(11) Uani 0.371(7) 1 d D U P B 1
O4 O 0.2081(18) 0.1671(18) 0.381(2) 0.171(10) Uani 0.371(7) 1 d D U P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N5 1.984(6) . ?
Fe1 N4 1.990(5) . ?
Fe1 N6 1.968(7) . ?
Fe1 C2 1.864(7) . ?
Fe1 C1 1.874(7) . ?
Fe1 C3 1.922(9) . ?
Fe2 N2 1.985(6) 2_667 ?
Fe2 N1 1.971(6) . ?
Fe2 N10 2.101(6) . ?
Fe2 N7 2.167(6) . ?
Fe2 N9 2.091(6) . ?
Fe2 N8 2.188(6) . ?
N2 C2 1.163(8) . ?
N1 C1 1.144(9) . ?
N3 C3 1.138(10) . ?
N5 N12 1.368(10) . ?
N5 C7 1.339(10) . ?
N12 C9 1.311(11) . ?
N12 B1 1.542(12) . ?
N4 N11 1.345(8) . ?
N4 C4 1.312(9) . ?
N11 C6 1.357(9) . ?
N11 B1 1.528(12) . ?
N6 N13 1.362(8) . ?
N6 C10 1.321(10) . ?
N13 C12 1.375(12) . ?
N13 B1 1.524(13) . ?
N10 C13 1.329(8) . ?
N10 C17 1.345(9) . ?
N7 C31 1.486(10) . ?
N7 C38 1.490(10) . ?
N7 C37 1.469(10) . ?
N9 C36 1.315(9) . ?
N9 C32 1.337(10) . ?
N8 C18 1.447(10) . ?
N8 C30 1.499(11) . ?
N8 C19 1.512(10) . ?
N8 C19A 1.53(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.373(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(15) . ?
C9 H9 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.388(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.345(12) . ?
C6 H6 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.398(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.310(13) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.357(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.363(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.371(11) . ?
C17 C18 1.510(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.477(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.492(10) . ?
C39 C40 1.410(13) . ?
C39 C48 1.345(12) . ?
C40 H40 0.9500 . ?
C40 C41 1.352(12) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(13) . ?
C42 C43 1.457(12) . ?
C42 C47 1.397(13) . ?
C43 H43 0.9500 . ?
C43 C44 1.305(15) . ?
C44 H44 0.9500 . ?
C44 C45 1.425(15) . ?
C45 H45 0.9500 . ?
C45 C46 1.367(13) . ?
C46 H46 0.9500 . ?
C46 C47 1.361(13) . ?
C47 C48 1.447(12) . ?
C48 H48 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C36 1.492(11) . ?
C36 C35 1.400(12) . ?
C35 H35 0.9500 . ?
C35 C34 1.378(13) . ?
C34 H34 0.9500 . ?
C34 C33 1.382(14) . ?
C33 H33 0.9500 . ?
C33 C32 1.376(12) . ?
C32 H32 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.509(13) . ?
C20 C29 1.362(15) . ?
C20 C21 1.384(15) . ?
C29 H29 0.9500 . ?
C29 C28 1.413(13) . ?
C28 C27 1.463(15) . ?
C28 C23 1.436(17) . ?
C27 H27 0.9500 . ?
C27 C26 1.363(16) . ?
C26 H26 0.9500 . ?
C26 C25 1.411(18) . ?
C25 H25 0.9500 . ?
C25 C24 1.399(18) . ?
C24 H24 0.9500 . ?
C24 C23 1.446(15) . ?
C23 C22 1.354(17) . ?
C22 H22 0.9500 . ?
C22 C21 1.366(14) . ?
C21 H21 0.9500 . ?
B1 H1 1.0000 . ?
Cl1 O1 1.487(9) . ?
Cl1 O2 1.424(9) . ?
Cl1 O3 1.426(9) . ?
Cl1 O4 1.428(9) . ?
Cl1A O1A 1.427(6) . ?
Cl1A O2A 1.435(6) . ?
Cl1A O3A 1.439(6) . ?
Cl1A O4A 1.436(7) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C19A C20A 1.51(2) . ?
C20A C29A 1.37(2) . ?
C20A C21A 1.39(2) . ?
C29A H29A 0.9500 . ?
C29A C28A 1.42(2) . ?
C28A C27A 1.46(2) . ?
C28A C23A 1.44(2) . ?
C27A H27A 0.9500 . ?
C27A C26A 1.36(2) . ?
C26A H26A 0.9500 . ?
C26A C25A 1.42(3) . ?
C25A H25A 0.9500 . ?
C25A C24A 1.38(3) . ?
C24A H24A 0.9500 . ?
C24A C23A 1.46(2) . ?
C23A C22A 1.35(2) . ?
C22A H22A 0.9500 . ?
C22A C21A 1.37(2) . ?
C21A H21A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Fe1 N4 86.6(2) . . ?
N6 Fe1 N5 89.2(3) . . ?
N6 Fe1 N4 87.7(2) . . ?
C2 Fe1 N5 176.7(3) . . ?
C2 Fe1 N4 90.9(2) . . ?
C2 Fe1 N6 92.8(3) . . ?
C2 Fe1 C1 90.3(3) . . ?
C2 Fe1 C3 87.7(3) . . ?
C1 Fe1 N5 92.3(3) . . ?
C1 Fe1 N4 177.7(3) . . ?
C1 Fe1 N6 90.2(3) . . ?
C1 Fe1 C3 90.4(3) . . ?
C3 Fe1 N5 90.3(3) . . ?
C3 Fe1 N4 91.6(3) . . ?
C3 Fe1 N6 179.2(3) . . ?
N2 Fe2 N10 90.8(2) 2_667 . ?
N2 Fe2 N7 94.0(2) 2_667 . ?
N2 Fe2 N9 92.4(2) 2_667 . ?
N2 Fe2 N8 166.9(2) 2_667 . ?
N1 Fe2 N2 95.6(2) . 2_667 ?
N1 Fe2 N10 92.3(3) . . ?
N1 Fe2 N7 167.4(2) . . ?
N1 Fe2 N9 94.0(3) . . ?
N1 Fe2 N8 90.2(3) . . ?
N10 Fe2 N7 95.7(2) . . ?
N10 Fe2 N8 77.3(2) . . ?
N7 Fe2 N8 82.1(3) . . ?
N9 Fe2 N10 172.6(2) . . ?
N9 Fe2 N7 77.5(2) . . ?
N9 Fe2 N8 98.9(2) . . ?
C2 N2 Fe2 169.2(5) . 2_667 ?
C1 N1 Fe2 168.1(7) . . ?
N12 N5 Fe1 119.8(4) . . ?
C7 N5 Fe1 133.1(7) . . ?
C7 N5 N12 106.2(6) . . ?
N5 N12 B1 117.7(6) . . ?
C9 N12 N5 110.9(8) . . ?
C9 N12 B1 130.6(8) . . ?
N11 N4 Fe1 119.4(4) . . ?
C4 N4 Fe1 133.3(5) . . ?
C4 N4 N11 107.3(5) . . ?
N4 N11 C6 108.0(6) . . ?
N4 N11 B1 119.0(5) . . ?
C6 N11 B1 132.8(7) . . ?
N13 N6 Fe1 120.6(5) . . ?
C10 N6 Fe1 133.7(5) . . ?
C10 N6 N13 105.6(7) . . ?
N6 N13 C12 108.5(7) . . ?
N6 N13 B1 117.5(7) . . ?
C12 N13 B1 133.5(7) . . ?
C13 N10 Fe2 126.7(5) . . ?
C13 N10 C17 118.0(6) . . ?
C17 N10 Fe2 115.2(4) . . ?
C31 N7 Fe2 105.3(5) . . ?
C31 N7 C38 110.5(6) . . ?
C38 N7 Fe2 113.3(4) . . ?
C37 N7 Fe2 105.4(4) . . ?
C37 N7 C31 110.2(6) . . ?
C37 N7 C38 111.8(6) . . ?
C36 N9 Fe2 115.2(5) . . ?
C36 N9 C32 118.0(7) . . ?
C32 N9 Fe2 126.7(5) . . ?
C18 N8 Fe2 106.1(5) . . ?
C18 N8 C30 109.9(7) . . ?
C18 N8 C19 111.4(7) . . ?
C18 N8 C19A 98.6(17) . . ?
C30 N8 Fe2 104.9(5) . . ?
C30 N8 C19 110.1(7) . . ?
C30 N8 C19A 126(2) . . ?
C19 N8 Fe2 114.2(5) . . ?
C19A N8 Fe2 109.6(13) . . ?
N2 C2 Fe1 178.2(6) . . ?
N1 C1 Fe1 175.5(8) . . ?
N3 C3 Fe1 179.6(7) . . ?
N5 C7 H7 125.5 . . ?
N5 C7 C8 109.0(9) . . ?
C8 C7 H7 125.5 . . ?
C7 C8 H8 126.7 . . ?
C7 C8 C9 106.6(8) . . ?
C9 C8 H8 126.7 . . ?
N12 C9 C8 107.2(8) . . ?
N12 C9 H9 126.4 . . ?
C8 C9 H9 126.4 . . ?
N4 C4 H4 124.5 . . ?
N4 C4 C5 111.0(7) . . ?
C5 C4 H4 124.5 . . ?
C4 C5 H5 128.0 . . ?
C6 C5 C4 104.0(7) . . ?
C6 C5 H5 128.0 . . ?
N11 C6 H6 125.2 . . ?
C5 C6 N11 109.7(7) . . ?
C5 C6 H6 125.2 . . ?
N6 C10 H10 124.5 . . ?
N6 C10 C11 111.0(8) . . ?
C11 C10 H10 124.5 . . ?
C10 C11 H11 127.2 . . ?
C12 C11 C10 105.5(9) . . ?
C12 C11 H11 127.2 . . ?
N13 C12 H12 125.4 . . ?
C11 C12 N13 109.2(8) . . ?
C11 C12 H12 125.4 . . ?
N10 C13 H13 118.3 . . ?
N10 C13 C14 123.4(7) . . ?
C14 C13 H13 118.3 . . ?
C13 C14 H14 120.8 . . ?
C13 C14 C15 118.4(7) . . ?
C15 C14 H14 120.8 . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 119.0(8) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.4(8) . . ?
C17 C16 H16 120.3 . . ?
N10 C17 C16 121.8(7) . . ?
N10 C17 C18 115.4(6) . . ?
C16 C17 C18 122.9(7) . . ?
N8 C18 C17 109.4(6) . . ?
N8 C18 H18A 109.8 . . ?
N8 C18 H18B 109.8 . . ?
C17 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.3 . . ?
N8 C30 H30A 109.8 . . ?
N8 C30 H30B 109.8 . . ?
H30A C30 H30B 108.3 . . ?
C31 C30 N8 109.3(7) . . ?
C31 C30 H30A 109.8 . . ?
C31 C30 H30B 109.8 . . ?
N7 C31 H31A 109.9 . . ?
N7 C31 H31B 109.9 . . ?
C30 C31 N7 109.1(6) . . ?
C30 C31 H31A 109.9 . . ?
C30 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
N7 C38 H38A 108.4 . . ?
N7 C38 H38B 108.4 . . ?
N7 C38 C39 115.5(6) . . ?
H38A C38 H38B 107.5 . . ?
C39 C38 H38A 108.4 . . ?
C39 C38 H38B 108.4 . . ?
C40 C39 C38 121.4(8) . . ?
C48 C39 C38 119.8(9) . . ?
C48 C39 C40 118.6(8) . . ?
C39 C40 H40 118.1 . . ?
C41 C40 C39 123.9(9) . . ?
C41 C40 H40 118.1 . . ?
C40 C41 H41 121.4 . . ?
C40 C41 C42 117.3(9) . . ?
C42 C41 H41 121.4 . . ?
C41 C42 C43 120.6(9) . . ?
C41 C42 C47 122.2(8) . . ?
C47 C42 C43 117.2(9) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.6(11) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.0(9) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.2(10) . . ?
C46 C45 H45 119.4 . . ?
C45 C46 H46 120.6 . . ?
C47 C46 C45 118.9(11) . . ?
C47 C46 H46 120.6 . . ?
C42 C47 C48 117.8(8) . . ?
C46 C47 C42 122.0(9) . . ?
C46 C47 C48 120.2(10) . . ?
C39 C48 C47 120.0(9) . . ?
C39 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
N7 C37 H37A 109.7 . . ?
N7 C37 H37B 109.7 . . ?
N7 C37 C36 109.9(6) . . ?
H37A C37 H37B 108.2 . . ?
C36 C37 H37A 109.7 . . ?
C36 C37 H37B 109.7 . . ?
N9 C36 C37 116.5(7) . . ?
N9 C36 C35 122.8(7) . . ?
C35 C36 C37 120.7(7) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 C36 118.7(9) . . ?
C34 C35 H35 120.6 . . ?
C35 C34 H34 120.9 . . ?
C35 C34 C33 118.2(9) . . ?
C33 C34 H34 120.9 . . ?
C34 C33 H33 120.5 . . ?
C32 C33 C34 119.1(8) . . ?
C32 C33 H33 120.5 . . ?
N9 C32 C33 123.0(8) . . ?
N9 C32 H32 118.5 . . ?
C33 C32 H32 118.5 . . ?
N8 C19 H19A 109.1 . . ?
N8 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 N8 112.5(8) . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C29 C20 C19 122.2(10) . . ?
C29 C20 C21 119.9(9) . . ?
C21 C20 C19 117.8(10) . . ?
C20 C29 H29 119.9 . . ?
C20 C29 C28 120.2(11) . . ?
C28 C29 H29 119.9 . . ?
C29 C28 C27 120.3(11) . . ?
C29 C28 C23 118.8(10) . . ?
C23 C28 C27 120.8(9) . . ?
C28 C27 H27 120.9 . . ?
C26 C27 C28 118.3(12) . . ?
C26 C27 H27 120.9 . . ?
C27 C26 H26 119.0 . . ?
C27 C26 C25 122.1(12) . . ?
C25 C26 H26 119.0 . . ?
C26 C25 H25 119.4 . . ?
C24 C25 C26 121.2(10) . . ?
C24 C25 H25 119.4 . . ?
C25 C24 H24 120.1 . . ?
C25 C24 C23 119.7(12) . . ?
C23 C24 H24 120.1 . . ?
C28 C23 C24 117.6(11) . . ?
C22 C23 C28 118.2(10) . . ?
C22 C23 C24 124.1(12) . . ?
C23 C22 H22 118.9 . . ?
C23 C22 C21 122.2(12) . . ?
C21 C22 H22 118.9 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.5(11) . . ?
C22 C21 H21 119.8 . . ?
N12 B1 H1 111.3 . . ?
N11 B1 N12 106.8(8) . . ?
N11 B1 H1 111.3 . . ?
N13 B1 N12 107.5(6) . . ?
N13 B1 N11 108.4(6) . . ?
N13 B1 H1 111.3 . . ?
O2 Cl1 O1 106.0(12) . . ?
O2 Cl1 O3 113.5(13) . . ?
O2 Cl1 O4 111.1(12) . . ?
O3 Cl1 O1 105.3(12) . . ?
O3 Cl1 O4 112.7(13) . . ?
O4 Cl1 O1 107.7(12) . . ?
O1A Cl1A O2A 104.2(9) . . ?
O1A Cl1A O3A 110.7(8) . . ?
O1A Cl1A O4A 112.9(10) . . ?
O2A Cl1A O3A 111.5(9) . . ?
O2A Cl1A O4A 110.3(10) . . ?
O4A Cl1A O3A 107.3(8) . . ?
N8 C19A H19C 107.8 . . ?
N8 C19A H19D 107.8 . . ?
H19C C19A H19D 107.2 . . ?
C20A C19A N8 118(2) . . ?
C20A C19A H19C 107.8 . . ?
C20A C19A H19D 107.8 . . ?
C29A C20A C19A 123(3) . . ?
C29A C20A C21A 118(2) . . ?
C21A C20A C19A 118(3) . . ?
C20A C29A H29A 120.6 . . ?
C20A C29A C28A 119(2) . . ?
C28A C29A H29A 120.6 . . ?
C29A C28A C27A 118(2) . . ?
C29A C28A C23A 120(2) . . ?
C23A C28A C27A 120(2) . . ?
C28A C27A H27A 121.6 . . ?
C26A C27A C28A 117(2) . . ?
C26A C27A H27A 121.6 . . ?
C27A C26A H26A 118.6 . . ?
C27A C26A C25A 123(3) . . ?
C25A C26A H26A 118.6 . . ?
C26A C25A H25A 118.3 . . ?
C24A C25A C26A 123(3) . . ?
C24A C25A H25A 118.3 . . ?
C25A C24A H24A 122.2 . . ?
C25A C24A C23A 116(2) . . ?
C23A C24A H24A 122.2 . . ?
C28A C23A C24A 120(2) . . ?
C22A C23A C28A 118(2) . . ?
C22A C23A C24A 121(2) . . ?
C23A C22A H22A 120.1 . . ?
C23A C22A C21A 120(2) . . ?
C21A C22A H22A 120.1 . . ?
C20A C21A H21A 118.2 . . ?
C22A C21A C20A 124(3) . . ?
C22A C21A H21A 118.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N5 N12 C9 -171.1(7) . . . . ?
Fe1 N5 N12 B1 -0.2(11) . . . . ?
Fe1 N5 C7 C8 167.6(7) . . . . ?
Fe1 N4 N11 C6 178.6(5) . . . . ?
Fe1 N4 N11 B1 3.5(9) . . . . ?
Fe1 N4 C4 C5 -179.0(5) . . . . ?
Fe1 N6 N13 C12 179.1(5) . . . . ?
Fe1 N6 N13 B1 5.7(7) . . . . ?
Fe1 N6 C10 C11 178.8(6) . . . . ?
Fe2 N10 C13 C14 177.8(5) . . . . ?
Fe2 N10 C17 C16 -177.0(6) . . . . ?
Fe2 N10 C17 C18 4.9(8) . . . . ?
Fe2 N7 C31 C30 45.8(7) . . . . ?
Fe2 N7 C38 C39 173.6(6) . . . . ?
Fe2 N7 C37 C36 41.2(7) . . . . ?
Fe2 N9 C36 C37 -0.3(9) . . . . ?
Fe2 N9 C36 C35 179.5(8) . . . . ?
Fe2 N9 C32 C33 -176.6(6) . . . . ?
Fe2 N8 C18 C17 43.5(8) . . . . ?
Fe2 N8 C30 C31 43.1(7) . . . . ?
Fe2 N8 C19 C20 174.2(7) . . . . ?
Fe2 N8 C19A C20A 160(3) . . . . ?
N5 N12 C9 C8 1.8(12) . . . . ?
N5 N12 B1 N11 -57.9(10) . . . . ?
N5 N12 B1 N13 58.2(11) . . . . ?
N5 C7 C8 C9 2.4(12) . . . . ?
N12 N5 C7 C8 -1.3(11) . . . . ?
N4 N11 C6 C5 1.6(8) . . . . ?
N4 N11 B1 N12 56.3(9) . . . . ?
N4 N11 B1 N13 -59.2(9) . . . . ?
N4 C4 C5 C6 -0.7(9) . . . . ?
N11 N4 C4 C5 1.6(8) . . . . ?
N6 N13 C12 C11 3.5(9) . . . . ?
N6 N13 B1 N12 -61.6(9) . . . . ?
N6 N13 B1 N11 53.5(8) . . . . ?
N6 C10 C11 C12 1.3(10) . . . . ?
N13 N6 C10 C11 0.8(8) . . . . ?
N10 C13 C14 C15 -0.8(11) . . . . ?
N10 C17 C18 N8 -34.0(10) . . . . ?
N7 C38 C39 C40 -96.5(9) . . . . ?
N7 C38 C39 C48 87.7(10) . . . . ?
N7 C37 C36 N9 -29.0(10) . . . . ?
N7 C37 C36 C35 151.2(8) . . . . ?
N9 C36 C35 C34 -1.9(16) . . . . ?
N8 C30 C31 N7 -62.2(8) . . . . ?
N8 C19 C20 C29 82.5(12) . . . . ?
N8 C19 C20 C21 -102.3(11) . . . . ?
N8 C19A C20A C29A 89(6) . . . . ?
N8 C19A C20A C21A -99(5) . . . . ?
C7 N5 N12 C9 -0.4(11) . . . . ?
C7 N5 N12 B1 170.5(8) . . . . ?
C7 C8 C9 N12 -2.5(12) . . . . ?
C9 N12 B1 N11 110.8(12) . . . . ?
C9 N12 B1 N13 -133.1(11) . . . . ?
C4 N4 N11 C6 -2.0(7) . . . . ?
C4 N4 N11 B1 -177.0(7) . . . . ?
C4 C5 C6 N11 -0.6(9) . . . . ?
C6 N11 B1 N12 -117.3(8) . . . . ?
C6 N11 B1 N13 127.2(8) . . . . ?
C10 N6 N13 C12 -2.5(7) . . . . ?
C10 N6 N13 B1 -176.0(6) . . . . ?
C10 C11 C12 N13 -2.9(10) . . . . ?
C12 N13 B1 N12 127.0(9) . . . . ?
C12 N13 B1 N11 -117.9(9) . . . . ?
C13 N10 C17 C16 0.9(10) . . . . ?
C13 N10 C17 C18 -177.1(6) . . . . ?
C13 C14 C15 C16 0.5(11) . . . . ?
C14 C15 C16 C17 0.5(12) . . . . ?
C15 C16 C17 N10 -1.2(12) . . . . ?
C15 C16 C17 C18 176.7(8) . . . . ?
C16 C17 C18 N8 148.0(7) . . . . ?
C17 N10 C13 C14 0.1(10) . . . . ?
C18 N8 C30 C31 156.7(6) . . . . ?
C18 N8 C19 C20 54.1(12) . . . . ?
C18 N8 C19A C20A 50(3) . . . . ?
C30 N8 C18 C17 -69.3(8) . . . . ?
C30 N8 C19 C20 -68.1(11) . . . . ?
C30 N8 C19A C20A -73(4) . . . . ?
C31 N7 C38 C39 -68.5(9) . . . . ?
C31 N7 C37 C36 -72.0(8) . . . . ?
C38 N7 C31 C30 -76.9(8) . . . . ?
C38 N7 C37 C36 164.7(6) . . . . ?
C38 C39 C40 C41 -173.6(8) . . . . ?
C38 C39 C48 C47 178.1(7) . . . . ?
C39 C40 C41 C42 -4.2(13) . . . . ?
C40 C39 C48 C47 2.1(12) . . . . ?
C40 C41 C42 C43 179.6(8) . . . . ?
C40 C41 C42 C47 1.7(12) . . . . ?
C41 C42 C43 C44 176.9(8) . . . . ?
C41 C42 C47 C46 -179.2(8) . . . . ?
C41 C42 C47 C48 2.4(12) . . . . ?
C42 C43 C44 C45 4.3(13) . . . . ?
C42 C47 C48 C39 -4.3(12) . . . . ?
C43 C42 C47 C46 2.9(12) . . . . ?
C43 C42 C47 C48 -175.6(7) . . . . ?
C43 C44 C45 C46 -1.1(14) . . . . ?
C44 C45 C46 C47 -1.1(13) . . . . ?
C45 C46 C47 C42 0.1(13) . . . . ?
C45 C46 C47 C48 178.5(8) . . . . ?
C46 C47 C48 C39 177.2(8) . . . . ?
C47 C42 C43 C44 -5.1(12) . . . . ?
C48 C39 C40 C41 2.3(13) . . . . ?
C37 N7 C31 C30 159.1(7) . . . . ?
C37 N7 C38 C39 54.6(9) . . . . ?
C37 C36 C35 C34 177.9(10) . . . . ?
C36 N9 C32 C33 0.1(12) . . . . ?
C36 C35 C34 C33 -1.2(17) . . . . ?
C35 C34 C33 C32 3.5(16) . . . . ?
C34 C33 C32 N9 -3.1(14) . . . . ?
C32 N9 C36 C37 -177.3(7) . . . . ?
C32 N9 C36 C35 2.5(12) . . . . ?
C19 N8 C18 C17 168.4(7) . . . . ?
C19 N8 C30 C31 -80.2(8) . . . . ?
C19 C20 C29 C28 174.2(9) . . . . ?
C19 C20 C21 C22 -171.6(9) . . . . ?
C20 C29 C28 C27 177.3(10) . . . . ?
C20 C29 C28 C23 -2.9(14) . . . . ?
C29 C20 C21 C22 3.7(15) . . . . ?
C29 C28 C27 C26 175.3(10) . . . . ?
C29 C28 C23 C24 -173.5(9) . . . . ?
C29 C28 C23 C22 3.9(15) . . . . ?
C28 C27 C26 C25 0.1(18) . . . . ?
C28 C23 C22 C21 -1.2(16) . . . . ?
C27 C28 C23 C24 6.3(15) . . . . ?
C27 C28 C23 C22 -176.3(10) . . . . ?
C27 C26 C25 C24 2.4(19) . . . . ?
C26 C25 C24 C23 -0.5(17) . . . . ?
C25 C24 C23 C28 -3.7(15) . . . . ?
C25 C24 C23 C22 179.0(11) . . . . ?
C24 C23 C22 C21 176.1(10) . . . . ?
C23 C28 C27 C26 -4.5(16) . . . . ?
C23 C22 C21 C20 -2.7(17) . . . . ?
C21 C20 C29 C28 -0.9(15) . . . . ?
B1 N12 C9 C8 -167.5(10) . . . . ?
B1 N11 C6 C5 175.7(8) . . . . ?
B1 N13 C12 C11 175.4(8) . . . . ?
C19A N8 C18 C17 157.0(16) . . . . ?
C19A N8 C30 C31 -85.7(17) . . . . ?
C19A C20A C29A C28A 180(5) . . . . ?
C19A C20A C21A C22A -179(4) . . . . ?
C20A C29A C28A C27A -174(5) . . . . ?
C20A C29A C28A C23A -9(9) . . . . ?
C29A C20A C21A C22A -7(8) . . . . ?
C29A C28A C27A C26A 172(6) . . . . ?
C29A C28A C23A C24A -178(6) . . . . ?
C29A C28A C23A C22A 8(10) . . . . ?
C28A C27A C26A C25A 1(10) . . . . ?
C28A C23A C22A C21A -6(9) . . . . ?
C27A C28A C23A C24A -13(10) . . . . ?
C27A C28A C23A C22A 173(6) . . . . ?
C27A C26A C25A C24A -4(10) . . . . ?
C26A C25A C24A C23A -2(9) . . . . ?
C25A C24A C23A C28A 10(9) . . . . ?
C25A C24A C23A C22A -176(6) . . . . ?
C24A C23A C22A C21A -180(5) . . . . ?
C23A C28A C27A C26A 7(10) . . . . ?
C23A C22A C21A C20A 6(9) . . . . ?
C21A C20A C29A C28A 8(8) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 17 electrons were 
found in a volume of 263Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[CH3OH] per Asymmetric Unit 
which account for 18 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 262.5 17.1 '1.6 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-8CH3OH-100K
_database_code_depnum_ccdc_archive 'CCDC 2215521'
loop_
_audit_author_name
_audit_author_address
'jia shuwen'
;Central China Normal University
China
;
_audit_update_record             
;
2023-12-28 deposited with the CCDC.	2024-01-09 downloaded from the CCDC.
;
_audit_creation_date             2023-12-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H88 B2 Fe4 N26, 2(Cl O4)'
_chemical_formula_sum            'C96 H88 B2 Cl2 Fe4 N26 O8'
_chemical_formula_weight         2049.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9642(12)
_cell_length_b                   15.8155(19)
_cell_length_c                   17.507(2)
_cell_angle_alpha                111.488(5)
_cell_angle_beta                 93.295(5)
_cell_angle_gamma                106.620(4)
_cell_volume                     2661.6(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      56.98
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.692
_shelx_estimated_absorpt_T_min   0.632
_exptl_absorpt_coefficient_mu    3.611
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.4462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1632 before and 0.0732 after correction.
The Ratio of minimum to maximum transmission is 0.5940.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1058
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            45600
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        51.244
_diffrn_reflns_theta_max         51.244
_diffrn_reflns_theta_min         2.400
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.2497215
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7559
_reflns_number_total             8737
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         8737
_refine_ls_number_restraints     128
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0589P)²+1.2406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1074
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 Cl1A-O1A = Cl1A-O4A = Cl1A-O2A = Cl1A-O3A
 1.5 with sigma of 0.02
 Cl1-O4 = Cl1-O2 = Cl1-O3 = Cl1-O1
 1.5 with sigma of 0.02
 O1A-O2A \\sim O4A-O3A \\sim O1A-O3A \\sim O4A-O2A \\sim O1A-O4A \\sim O2A-O3A
 with sigma of 0.04
 Cl1A-O1A \\sim Cl1A-O4A \\sim Cl1A-O2A \\sim Cl1A-O3A
 with sigma of 0.02
 O4-O3 \\sim O2-O1 \\sim O4-O1 \\sim O2-O3 \\sim O4-O2 \\sim O3-O1
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(O4A) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C23A) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C28A) \\sim Ueq,
Uanis(C29A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C24A) \\sim Ueq, Uanis(C28A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Cl1A) \\sim Ueq, Uanis(O1A) \\sim Ueq, Uanis(O2A) \\sim Ueq, Uanis(O3A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C28A) \\sim Ueq, Uanis(C23A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O1A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C26A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(H19C)=Sof(H19D)=Sof(C22A)=Sof(H22A)=Sof(C27A)=Sof(H27A)=Sof(C24A)=
 Sof(H24A)=Sof(C29A)=Sof(H29A)=Sof(C28A)=Sof(C23A)=Sof(C25A)=Sof(H25A)=
 Sof(C26A)=Sof(H26A)=Sof(C21A)=Sof(H21A)=Sof(C20A)=1-FVAR(1)
 Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(C27)=Sof(C22)=Sof(C29)=Sof(H29)=Sof(C21)=
 Sof(H21)=Sof(C28)=Sof(H28)=Sof(C26)=Sof(H26)=Sof(C25)=Sof(H25)=Sof(C24)=
 Sof(H24)=Sof(C23)=Sof(H23)=FVAR(1)
 Sof(O4A)=Sof(Cl1A)=Sof(O3A)=Sof(O2A)=Sof(O1A)=1-FVAR(2)
 Sof(Cl1)=Sof(O2)=Sof(O4)=Sof(O3)=Sof(O1)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 B1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C31(H31A,H31B), C19(H19A,H19B), C19(H19C,H19D), C18(H18A,
 H18B), C38(H38A,H38B), C37(H37A,H37B)
5.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C5(H5), C7(H7), C48(H48), C32(H32), C40(H40), C43(H43),
 C4(H4), C41(H41), C33(H33), C35(H35), C16(H16), C6(H6), C34(H34), C15(H15),
 C44(H44), C46(H46), C8(H8), C45(H45), C10(H10), C12(H12), C9(H9), C29(H29),
 C21(H21), C11(H11), C28(H28), C26(H26), C25(H25), C24(H24), C23(H23),
 C22A(H22A), C27A(H27A), C24A(H24A), C29A(H29A), C25A(H25A), C26A(H26A),
 C21A(H21A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.33514(3) 0.66953(2) 0.00981(2) 0.02034(11) Uani 1 1 d . . . . .
Fe2 Fe 0.68785(3) 0.65472(2) 0.19118(2) 0.02084(11) Uani 1 1 d . . . . .
Cl1 Cl 0.3773(2) 0.23543(14) 0.39131(15) 0.0688(7) Uani 0.703(6) 1 d D . P A 1
N9 N 0.85471(19) 0.74793(14) 0.17133(12) 0.0256(4) Uani 1 1 d . . . . .
N1 N 0.30264(19) 0.46324(14) -0.10050(13) 0.0260(4) Uani 1 1 d . . . . .
N2 N 0.56648(19) 0.68473(14) 0.12382(12) 0.0244(4) Uani 1 1 d . . . . .
N10 N 0.53149(18) 0.58126(13) 0.23617(12) 0.0228(4) Uani 1 1 d . . . . .
N4 N 0.36233(18) 0.80967(13) 0.07297(12) 0.0231(4) Uani 1 1 d . . . . .
N11 N 0.3510(2) 0.86539(14) 0.03121(13) 0.0294(5) Uani 1 1 d . . . . .
N7 N 0.73063(19) 0.79368(14) 0.30089(12) 0.0259(4) Uani 1 1 d . . . . .
N8 N 0.78870(18) 0.62156(14) 0.28551(12) 0.0251(4) Uani 1 1 d . . . . .
N5 N 0.1753(2) 0.66272(14) -0.05773(12) 0.0271(5) Uani 1 1 d . . . . .
N3 N 0.1655(2) 0.61674(15) 0.13101(13) 0.0296(5) Uani 1 1 d . . . . .
N6 N 0.4372(2) 0.70737(14) -0.07017(13) 0.0296(5) Uani 1 1 d . . . . .
N12 N 0.1784(2) 0.73619(15) -0.08252(13) 0.0332(5) Uani 1 1 d . . . . .
N13 N 0.4094(2) 0.76924(15) -0.09996(13) 0.0365(5) Uani 1 1 d . . . . .
C3 C 0.2301(2) 0.63565(16) 0.08524(15) 0.0235(5) Uani 1 1 d . . . . .
C1 C 0.3125(2) 0.54079(17) -0.05495(14) 0.0222(5) Uani 1 1 d . . . . .
C17 C 0.5628(2) 0.53375(17) 0.28052(15) 0.0259(5) Uani 1 1 d . . . . .
C39 C 0.6358(2) 0.90865(18) 0.40391(15) 0.0290(6) Uani 1 1 d . . . . .
C36 C 0.8743(2) 0.84336(17) 0.21158(15) 0.0274(5) Uani 1 1 d . . . . .
C2 C 0.4794(2) 0.67907(16) 0.07814(15) 0.0227(5) Uani 1 1 d . . . . .
C30 C 0.8025(2) 0.70016(19) 0.36870(15) 0.0298(6) Uani 1 1 d . . . . .
H30A H 0.871623 0.702039 0.408844 0.036 Uiso 1 1 calc R U . . .
H30B H 0.720456 0.687564 0.390131 0.036 Uiso 1 1 calc R U . . .
C31 C 0.8359(2) 0.79624(18) 0.36064(15) 0.0308(6) Uani 1 1 d . . . . .
H31A H 0.846038 0.848426 0.415921 0.037 Uiso 1 1 calc R U . . .
H31B H 0.918784 0.809480 0.340311 0.037 Uiso 1 1 calc R U . . .
C19 C 0.9179(2) 0.61020(19) 0.26897(16) 0.0283(6) Uani 1 1 d . . . . .
H19A H 0.982116 0.674808 0.283863 0.034 Uiso 0.805(5) 1 calc R U P B 1
H19B H 0.910054 0.573132 0.208421 0.034 Uiso 0.805(5) 1 calc R U P B 1
H19C H 0.972987 0.668566 0.263410 0.034 Uiso 0.195(5) 1 calc R U P B 2
H19D H 0.904242 0.554761 0.215255 0.034 Uiso 0.195(5) 1 calc R U P B 2
C18 C 0.6985(2) 0.52955(18) 0.28154(16) 0.0273(5) Uani 1 1 d . . . . .
H18A H 0.725526 0.517641 0.330532 0.033 Uiso 1 1 calc R U . . .
H18B H 0.700964 0.475850 0.230513 0.033 Uiso 1 1 calc R U . . .
C13 C 0.4080(2) 0.58209(17) 0.22781(15) 0.0250(5) Uani 1 1 d . . . . .
H13 H 0.383938 0.613467 0.195382 0.030 Uiso 1 1 calc R U . . .
C38 C 0.6155(2) 0.80814(18) 0.34054(16) 0.0292(6) Uani 1 1 d . . . . .
H38A H 0.590043 0.762802 0.368129 0.035 Uiso 1 1 calc R U . . .
H38B H 0.542251 0.790891 0.295731 0.035 Uiso 1 1 calc R U . . .
C47 C 0.7045(2) 1.03079(19) 0.54659(16) 0.0307(6) Uani 1 1 d . . . . .
C14 C 0.3166(2) 0.53902(18) 0.26471(16) 0.0302(6) Uani 1 1 d . . . . .
H14 H 0.230901 0.540756 0.257720 0.036 Uiso 1 1 calc R U . . .
C5 C 0.4007(2) 0.96120(18) 0.16525(17) 0.0322(6) Uani 1 1 d . . . . .
H5 H 0.420553 1.016075 0.216401 0.039 Uiso 1 1 calc R U . . .
C7 C 0.0517(2) 0.60636(19) -0.07575(16) 0.0330(6) Uani 1 1 d . . . . .
H7 H 0.021340 0.549063 -0.066318 0.040 Uiso 1 1 calc R U . . .
C48 C 0.6876(3) 0.93648(19) 0.48588(16) 0.0326(6) Uani 1 1 d . . . . .
H48 H 0.712720 0.892316 0.502732 0.039 Uiso 1 1 calc R U . . .
C32 C 0.9346(2) 0.72129(19) 0.11820(15) 0.0287(6) Uani 1 1 d . . . . .
H32 H 0.923487 0.654783 0.090466 0.034 Uiso 1 1 calc R U . . .
C37 C 0.7810(2) 0.86882(17) 0.26835(16) 0.0304(6) Uani 1 1 d . . . . .
H37A H 0.825178 0.931539 0.315553 0.037 Uiso 1 1 calc R U . . .
H37B H 0.708043 0.875119 0.237305 0.037 Uiso 1 1 calc R U . . .
C40 C 0.5961(2) 0.97457(18) 0.37980(15) 0.0287(6) Uani 1 1 d . . . . .
H40 H 0.562047 0.956242 0.322805 0.034 Uiso 1 1 calc R U . . .
C43 C 0.6719(3) 1.18693(19) 0.58312(17) 0.0347(6) Uani 1 1 d . . . . .
H43 H 0.640213 1.229592 0.567872 0.042 Uiso 1 1 calc R U . . .
C4 C 0.3922(2) 0.86725(17) 0.15417(15) 0.0259(5) Uani 1 1 d . . . . .
H4 H 0.405736 0.847345 0.198068 0.031 Uiso 1 1 calc R U . . .
O2 O 0.3830(5) 0.3112(3) 0.3687(3) 0.0650(13) Uani 0.703(6) 1 d D U P A 1
C41 C 0.6056(2) 1.06383(18) 0.43676(16) 0.0307(6) Uani 1 1 d . . . . .
H41 H 0.575178 1.105590 0.419368 0.037 Uiso 1 1 calc R U . . .
C42 C 0.6606(2) 1.09430(18) 0.52136(15) 0.0286(6) Uani 1 1 d . . . . .
C33 C 1.0321(2) 0.7877(2) 0.10289(16) 0.0334(6) Uani 1 1 d . . . . .
H33 H 1.086463 0.766821 0.064987 0.040 Uiso 1 1 calc R U . . .
C35 C 0.9708(3) 0.91285(19) 0.19932(18) 0.0359(6) Uani 1 1 d . . . . .
H35 H 0.982897 0.979212 0.229096 0.043 Uiso 1 1 calc R U . . .
C16 C 0.4759(3) 0.4904(2) 0.31966(17) 0.0348(6) Uani 1 1 d . . . . .
H16 H 0.501533 0.458855 0.351470 0.042 Uiso 1 1 calc R U . . .
C6 C 0.3739(3) 0.95659(17) 0.08592(17) 0.0324(6) Uani 1 1 d . . . . .
H6 H 0.371845 1.008909 0.071995 0.039 Uiso 1 1 calc R U . . .
C34 C 1.0497(3) 0.8845(2) 0.14307(19) 0.0396(7) Uani 1 1 d . . . . .
H34 H 1.114961 0.930941 0.132321 0.047 Uiso 1 1 calc R U . . .
C15 C 0.3507(3) 0.4931(2) 0.31219(18) 0.0373(6) Uani 1 1 d . . . . .
H15 H 0.289496 0.463993 0.339088 0.045 Uiso 1 1 calc R U . . .
C20 C 0.9690(6) 0.5600(5) 0.3164(4) 0.0262(13) Uani 0.805(5) 1 d . . P B 1
C44 C 0.7279(3) 1.21405(19) 0.66366(17) 0.0351(6) Uani 1 1 d . . . . .
H44 H 0.735723 1.275774 0.704274 0.042 Uiso 1 1 calc R U . . .
C46 C 0.7617(3) 1.0609(2) 0.63038(16) 0.0359(6) Uani 1 1 d . . . . .
H46 H 0.791469 1.018738 0.647524 0.043 Uiso 1 1 calc R U . . .
C8 C -0.0265(3) 0.6439(2) -0.11051(18) 0.0459(8) Uani 1 1 d . . . . .
H8 H -0.117761 0.618382 -0.128206 0.055 Uiso 1 1 calc R U . . .
C27 C 1.0726(4) 0.4670(3) 0.4017(3) 0.0356(11) Uani 0.805(5) 1 d . . P B 1
C45 C 0.7743(3) 1.1510(2) 0.68703(17) 0.0374(6) Uani 1 1 d . . . . .
H45 H 0.815036 1.171464 0.743112 0.045 Uiso 1 1 calc R U . . .
C22 C 1.1127(4) 0.5691(4) 0.4338(3) 0.0347(12) Uani 0.805(5) 1 d . . P B 1
C10 C 0.5299(3) 0.6798(2) -0.10864(19) 0.0448(7) Uani 1 1 d . . . . .
H10 H 0.568257 0.636833 -0.099375 0.054 Uiso 1 1 calc R U . . .
C12 C 0.4839(4) 0.7790(2) -0.1572(2) 0.0554(9) Uani 1 1 d . . . . .
H12 H 0.482468 0.817815 -0.187548 0.067 Uiso 1 1 calc R U . . .
C9 C 0.0559(3) 0.7249(2) -0.11365(18) 0.0460(8) Uani 1 1 d . . . . .
H9 H 0.031529 0.766619 -0.134278 0.055 Uiso 1 1 calc R U . . .
C29 C 0.9319(4) 0.4582(3) 0.2858(3) 0.0306(9) Uani 0.805(5) 1 d . . P B 1
H29 H 0.871545 0.420208 0.234992 0.037 Uiso 0.805(5) 1 calc R U P B 1
C21 C 1.0563(4) 0.6139(4) 0.3904(3) 0.0295(9) Uani 0.805(5) 1 d . . P B 1
H21 H 1.079674 0.682061 0.412953 0.035 Uiso 0.805(5) 1 calc R U P B 1
C11 C 0.5615(4) 0.7234(2) -0.1641(2) 0.0645(11) Uani 1 1 d . . . . .
H11 H 0.623896 0.716144 -0.199350 0.077 Uiso 1 1 calc R U . . .
C28 C 0.9807(3) 0.4131(3) 0.3273(2) 0.0355(10) Uani 0.805(5) 1 d . . P B 1
H28 H 0.952212 0.344793 0.305650 0.043 Uiso 0.805(5) 1 calc R U P B 1
C26 C 1.1344(5) 0.4209(4) 0.4415(3) 0.0414(11) Uani 0.805(5) 1 d . U P B 1
H26 H 1.107063 0.352642 0.420888 0.050 Uiso 0.805(5) 1 calc R U P B 1
B1 B 0.3084(3) 0.8164(2) -0.06454(19) 0.0374(7) Uani 1 1 d . . . . .
H1 H 0.300605 0.863526 -0.088521 0.045 Uiso 1 1 calc R U . . .
C25 C 1.2309(6) 0.4745(5) 0.5077(4) 0.0461(14) Uani 0.805(5) 1 d . . P B 1
H25 H 1.273504 0.443774 0.532427 0.055 Uiso 0.805(5) 1 calc R U P B 1
C24 C 1.2700(4) 0.5771(4) 0.5413(3) 0.0511(12) Uani 0.805(5) 1 d . . P B 1
H24 H 1.337238 0.613943 0.588779 0.061 Uiso 0.805(5) 1 calc R U P B 1
O4 O 0.4637(6) 0.1886(4) 0.3525(3) 0.106(2) Uani 0.703(6) 1 d D . P A 1
C23 C 1.2111(3) 0.6232(3) 0.5056(2) 0.0432(11) Uani 0.805(5) 1 d . . P B 1
H23 H 1.236697 0.691505 0.529102 0.052 Uiso 0.805(5) 1 calc R U P B 1
O3 O 0.4119(7) 0.2715(4) 0.4788(3) 0.118(2) Uani 0.703(6) 1 d D U P A 1
O1 O 0.2507(7) 0.1544(5) 0.3588(6) 0.158(4) Uani 0.703(6) 1 d D . P A 1
C22A C 1.1358(12) 0.6437(14) 0.4681(9) 0.032(4) Uani 0.195(5) 1 d . . P B 2
H22A H 1.186609 0.691746 0.519776 0.039 Uiso 0.195(5) 1 calc R U P B 2
C27A C 1.0312(13) 0.3738(11) 0.3548(9) 0.032(4) Uani 0.195(5) 1 d . . P B 2
H27A H 0.972961 0.324027 0.306658 0.038 Uiso 0.195(5) 1 calc R U P B 2
C24A C 1.2038(16) 0.5191(15) 0.5003(11) 0.036(4) Uani 0.195(5) 1 d . U P B 2
H24A H 1.261577 0.566366 0.549830 0.043 Uiso 0.195(5) 1 calc R U P B 2
C29A C 0.9738(15) 0.5006(16) 0.3202(12) 0.025(4) Uani 0.195(5) 1 d . U P B 2
H29A H 0.916909 0.452989 0.270490 0.029 Uiso 0.195(5) 1 calc R U P B 2
C28A C 1.0420(17) 0.4719(13) 0.3752(12) 0.023(5) Uani 0.195(5) 1 d . U P B 2
C23A C 1.1231(19) 0.5481(15) 0.4478(12) 0.023(6) Uani 0.195(5) 1 d . U P B 2
C25A C 1.193(3) 0.424(2) 0.4760(16) 0.046(6) Uani 0.195(5) 1 d . . P B 2
H25A H 1.246556 0.407178 0.508292 0.056 Uiso 0.195(5) 1 calc R U P B 2
C26A C 1.1069(14) 0.3523(14) 0.4063(10) 0.037(4) Uani 0.195(5) 1 d . U P B 2
H26A H 1.099612 0.287032 0.393454 0.044 Uiso 0.195(5) 1 calc R U P B 2
C21A C 1.0749(15) 0.6694(14) 0.4133(11) 0.029(4) Uani 0.195(5) 1 d . . P B 2
H21A H 1.088170 0.735080 0.424110 0.034 Uiso 0.195(5) 1 calc R U P B 2
C20A C 0.991(2) 0.5940(16) 0.3397(15) 0.016(5) Uani 0.195(5) 1 d . U P B 2
O4A O 0.2760(12) 0.2285(8) 0.4372(7) 0.077(4) Uani 0.297(6) 1 d D U P A 2
Cl1A Cl 0.3337(13) 0.2054(8) 0.3544(8) 0.184(5) Uani 0.297(6) 1 d D U P A 2
O3A O 0.468(2) 0.210(3) 0.375(2) 0.33(2) Uani 0.297(6) 1 d D U P A 2
O2A O 0.230(2) 0.1328(15) 0.2885(11) 0.240(11) Uani 0.297(6) 1 d D U P A 2
O1A O 0.3417(10) 0.2910(6) 0.3408(6) 0.047(2) Uani 0.297(6) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N4 2.0030(19) . ?
Fe1 N5 2.011(2) . ?
Fe1 N6 1.995(2) . ?
Fe1 C3 1.923(3) . ?
Fe1 C1 1.866(2) . ?
Fe1 C2 1.863(2) . ?
Fe2 N9 2.132(2) . ?
Fe2 N1 1.993(2) 2_665 ?
Fe2 N2 1.994(2) . ?
Fe2 N10 2.1437(19) . ?
Fe2 N7 2.226(2) . ?
Fe2 N8 2.232(2) . ?
Cl1 O2 1.380(4) . ?
Cl1 O4 1.420(5) . ?
Cl1 O3 1.409(5) . ?
Cl1 O1 1.500(6) . ?
N9 C36 1.356(3) . ?
N9 C32 1.352(3) . ?
N1 C1 1.162(3) . ?
N2 C2 1.170(3) . ?
N10 C17 1.352(3) . ?
N10 C13 1.358(3) . ?
N4 N11 1.360(3) . ?
N4 C4 1.336(3) . ?
N11 C6 1.347(3) . ?
N11 B1 1.543(4) . ?
N7 C31 1.494(3) . ?
N7 C38 1.509(3) . ?
N7 C37 1.483(3) . ?
N8 C30 1.493(3) . ?
N8 C19 1.509(3) . ?
N8 C18 1.481(3) . ?
N5 N12 1.374(3) . ?
N5 C7 1.335(3) . ?
N3 C3 1.164(3) . ?
N6 N13 1.359(3) . ?
N6 C10 1.339(3) . ?
N12 C9 1.357(4) . ?
N12 B1 1.537(4) . ?
N13 C12 1.353(4) . ?
N13 B1 1.543(4) . ?
C17 C18 1.508(3) . ?
C17 C16 1.376(4) . ?
C39 C38 1.511(3) . ?
C39 C48 1.370(4) . ?
C39 C40 1.420(3) . ?
C36 C37 1.502(3) . ?
C36 C35 1.381(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.519(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C19 C20 1.522(7) . ?
C19 C20A 1.57(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C13 H13 0.9500 . ?
C13 C14 1.375(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C47 C48 1.430(4) . ?
C47 C42 1.419(4) . ?
C47 C46 1.408(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.401(3) . ?
C5 C6 1.374(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.398(4) . ?
C48 H48 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.384(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C40 H40 0.9500 . ?
C40 C41 1.368(4) . ?
C43 H43 0.9500 . ?
C43 C42 1.432(4) . ?
C43 C44 1.363(4) . ?
C4 H4 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.413(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.384(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.386(4) . ?
C6 H6 0.9500 . ?
C34 H34 0.9500 . ?
C15 H15 0.9500 . ?
C20 C29 1.419(7) . ?
C20 C21 1.379(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.409(4) . ?
C46 H46 0.9500 . ?
C46 C45 1.367(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.361(5) . ?
C27 C22 1.420(7) . ?
C27 C28 1.408(6) . ?
C27 C26 1.441(7) . ?
C45 H45 0.9500 . ?
C22 C21 1.433(7) . ?
C22 C23 1.416(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.370(5) . ?
C9 H9 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.369(5) . ?
C21 H21 0.9500 . ?
C11 H11 0.9500 . ?
C28 H28 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.345(8) . ?
B1 H1 1.0000 . ?
C25 H25 0.9500 . ?
C25 C24 1.427(8) . ?
C24 H24 0.9500 . ?
C24 C23 1.377(5) . ?
C23 H23 0.9500 . ?
C22A H22A 0.9500 . ?
C22A C23A 1.38(2) . ?
C22A C21A 1.38(2) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.43(2) . ?
C27A C26A 1.385(19) . ?
C24A H24A 0.9500 . ?
C24A C23A 1.51(3) . ?
C24A C25A 1.37(3) . ?
C29A H29A 0.9500 . ?
C29A C28A 1.46(3) . ?
C29A C20A 1.34(3) . ?
C28A C23A 1.41(3) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.38(3) . ?
C26A H26A 0.9500 . ?
C21A H21A 0.9500 . ?
C21A C20A 1.43(3) . ?
O4A Cl1A 1.576(10) . ?
Cl1A O3A 1.467(13) . ?
Cl1A O2A 1.439(12) . ?
Cl1A O1A 1.438(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Fe1 N5 87.35(8) . . ?
N6 Fe1 N4 87.15(8) . . ?
N6 Fe1 N5 88.52(9) . . ?
C3 Fe1 N4 91.48(9) . . ?
C3 Fe1 N5 88.74(9) . . ?
C3 Fe1 N6 177.00(9) . . ?
C1 Fe1 N4 176.31(9) . . ?
C1 Fe1 N5 91.40(9) . . ?
C1 Fe1 N6 89.34(9) . . ?
C1 Fe1 C3 91.96(10) . . ?
C2 Fe1 N4 90.62(9) . . ?
C2 Fe1 N5 176.56(9) . . ?
C2 Fe1 N6 94.14(9) . . ?
C2 Fe1 C3 88.54(10) . . ?
C2 Fe1 C1 90.80(10) . . ?
N9 Fe2 N10 168.69(7) . . ?
N9 Fe2 N7 76.19(7) . . ?
N9 Fe2 N8 97.56(7) . . ?
N1 Fe2 N9 93.87(8) 2_665 . ?
N1 Fe2 N2 97.53(8) 2_665 . ?
N1 Fe2 N10 95.92(8) 2_665 . ?
N1 Fe2 N7 165.46(8) 2_665 . ?
N1 Fe2 N8 90.10(8) 2_665 . ?
N2 Fe2 N9 92.93(8) . . ?
N2 Fe2 N10 91.39(8) . . ?
N2 Fe2 N7 93.61(7) . . ?
N2 Fe2 N8 166.59(8) . . ?
N10 Fe2 N7 93.12(7) . . ?
N10 Fe2 N8 76.81(7) . . ?
N7 Fe2 N8 80.89(7) . . ?
O2 Cl1 O4 109.5(3) . . ?
O2 Cl1 O3 108.8(3) . . ?
O2 Cl1 O1 114.6(3) . . ?
O4 Cl1 O1 101.5(5) . . ?
O3 Cl1 O4 110.2(4) . . ?
O3 Cl1 O1 112.0(4) . . ?
C36 N9 Fe2 115.29(15) . . ?
C32 N9 Fe2 126.63(17) . . ?
C32 N9 C36 117.8(2) . . ?
C1 N1 Fe2 167.27(19) . 2_665 ?
C2 N2 Fe2 163.74(18) . . ?
C17 N10 Fe2 115.55(15) . . ?
C17 N10 C13 117.9(2) . . ?
C13 N10 Fe2 126.42(16) . . ?
N11 N4 Fe1 120.13(15) . . ?
C4 N4 Fe1 133.28(16) . . ?
C4 N4 N11 106.59(18) . . ?
N4 N11 B1 118.26(19) . . ?
C6 N11 N4 109.8(2) . . ?
C6 N11 B1 131.8(2) . . ?
C31 N7 Fe2 105.40(13) . . ?
C31 N7 C38 112.15(19) . . ?
C38 N7 Fe2 114.77(14) . . ?
C37 N7 Fe2 104.87(14) . . ?
C37 N7 C31 109.85(19) . . ?
C37 N7 C38 109.46(18) . . ?
C30 N8 Fe2 106.93(14) . . ?
C30 N8 C19 111.21(19) . . ?
C19 N8 Fe2 114.34(14) . . ?
C18 N8 Fe2 104.57(14) . . ?
C18 N8 C30 109.92(19) . . ?
C18 N8 C19 109.61(18) . . ?
N12 N5 Fe1 119.37(15) . . ?
C7 N5 Fe1 133.04(18) . . ?
C7 N5 N12 106.7(2) . . ?
N13 N6 Fe1 119.58(16) . . ?
C10 N6 Fe1 133.34(19) . . ?
C10 N6 N13 106.9(2) . . ?
N5 N12 B1 118.4(2) . . ?
C9 N12 N5 108.8(2) . . ?
C9 N12 B1 132.5(2) . . ?
N6 N13 B1 119.0(2) . . ?
C12 N13 N6 109.2(2) . . ?
C12 N13 B1 131.7(2) . . ?
N3 C3 Fe1 178.5(2) . . ?
N1 C1 Fe1 174.1(2) . . ?
N10 C17 C18 114.9(2) . . ?
N10 C17 C16 122.4(2) . . ?
C16 C17 C18 122.7(2) . . ?
C48 C39 C38 120.9(2) . . ?
C48 C39 C40 118.9(2) . . ?
C40 C39 C38 120.2(2) . . ?
N9 C36 C37 115.6(2) . . ?
N9 C36 C35 122.5(2) . . ?
C35 C36 C37 121.9(2) . . ?
N2 C2 Fe1 176.8(2) . . ?
N8 C30 H30A 109.7 . . ?
N8 C30 H30B 109.7 . . ?
N8 C30 C31 109.76(19) . . ?
H30A C30 H30B 108.2 . . ?
C31 C30 H30A 109.7 . . ?
C31 C30 H30B 109.7 . . ?
N7 C31 C30 109.6(2) . . ?
N7 C31 H31A 109.7 . . ?
N7 C31 H31B 109.7 . . ?
C30 C31 H31A 109.7 . . ?
C30 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
N8 C19 H19A 108.6 . . ?
N8 C19 H19B 108.6 . . ?
N8 C19 H19C 108.9 . . ?
N8 C19 H19D 108.9 . . ?
N8 C19 C20 114.6(3) . . ?
N8 C19 C20A 113.2(9) . . ?
H19A C19 H19B 107.6 . . ?
H19C C19 H19D 107.7 . . ?
C20 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
C20A C19 H19C 108.9 . . ?
C20A C19 H19D 108.9 . . ?
N8 C18 C17 109.91(19) . . ?
N8 C18 H18A 109.7 . . ?
N8 C18 H18B 109.7 . . ?
C17 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
N10 C13 H13 118.9 . . ?
N10 C13 C14 122.2(2) . . ?
C14 C13 H13 118.9 . . ?
N7 C38 C39 115.6(2) . . ?
N7 C38 H38A 108.4 . . ?
N7 C38 H38B 108.4 . . ?
C39 C38 H38A 108.4 . . ?
C39 C38 H38B 108.4 . . ?
H38A C38 H38B 107.4 . . ?
C42 C47 C48 118.7(2) . . ?
C46 C47 C48 121.5(2) . . ?
C46 C47 C42 119.7(2) . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.3(2) . . ?
C15 C14 H14 120.3 . . ?
C4 C5 H5 127.6 . . ?
C6 C5 H5 127.6 . . ?
C6 C5 C4 104.9(2) . . ?
N5 C7 H7 124.9 . . ?
N5 C7 C8 110.1(3) . . ?
C8 C7 H7 124.9 . . ?
C39 C48 C47 121.3(2) . . ?
C39 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
N9 C32 H32 118.9 . . ?
N9 C32 C33 122.1(2) . . ?
C33 C32 H32 118.9 . . ?
N7 C37 C36 110.55(19) . . ?
N7 C37 H37A 109.5 . . ?
N7 C37 H37B 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C39 C40 H40 119.2 . . ?
C41 C40 C39 121.5(2) . . ?
C41 C40 H40 119.2 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C44 C43 C42 120.2(3) . . ?
N4 C4 C5 110.2(2) . . ?
N4 C4 H4 124.9 . . ?
C5 C4 H4 124.9 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.4(2) . . ?
C42 C41 H41 119.8 . . ?
C47 C42 C43 118.6(2) . . ?
C41 C42 C47 119.2(2) . . ?
C41 C42 C43 122.2(2) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.5(2) . . ?
C34 C33 H33 120.2 . . ?
C36 C35 H35 120.5 . . ?
C36 C35 C34 119.1(2) . . ?
C34 C35 H35 120.5 . . ?
C17 C16 H16 120.3 . . ?
C17 C16 C15 119.3(2) . . ?
C15 C16 H16 120.3 . . ?
N11 C6 C5 108.5(2) . . ?
N11 C6 H6 125.7 . . ?
C5 C6 H6 125.7 . . ?
C33 C34 C35 118.9(3) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.7(2) . . ?
C16 C15 H15 120.6 . . ?
C29 C20 C19 121.9(4) . . ?
C21 C20 C19 119.9(5) . . ?
C21 C20 C29 118.2(5) . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.3(2) . . ?
C45 C44 H44 119.8 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 C47 119.9(3) . . ?
C45 C46 H46 120.0 . . ?
C7 C8 H8 127.3 . . ?
C9 C8 C7 105.4(3) . . ?
C9 C8 H8 127.3 . . ?
C22 C27 C26 119.6(5) . . ?
C28 C27 C22 118.9(5) . . ?
C28 C27 C26 121.3(4) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.1(3) . . ?
C46 C45 H45 119.4 . . ?
C27 C22 C21 118.9(5) . . ?
C23 C22 C27 118.9(5) . . ?
C23 C22 C21 122.1(5) . . ?
N6 C10 H10 125.0 . . ?
N6 C10 C11 110.0(3) . . ?
C11 C10 H10 125.0 . . ?
N13 C12 H12 125.8 . . ?
N13 C12 C11 108.5(3) . . ?
C11 C12 H12 125.8 . . ?
N12 C9 C8 108.9(2) . . ?
N12 C9 H9 125.5 . . ?
C8 C9 H9 125.5 . . ?
C20 C29 H29 119.1 . . ?
C28 C29 C20 121.9(5) . . ?
C28 C29 H29 119.1 . . ?
C20 C21 C22 121.3(5) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C10 C11 H11 127.3 . . ?
C12 C11 C10 105.4(3) . . ?
C12 C11 H11 127.3 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.7(4) . . ?
C29 C28 H28 119.6 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 C27 120.0(5) . . ?
C25 C26 H26 120.0 . . ?
N11 B1 N13 107.1(2) . . ?
N11 B1 H1 111.5 . . ?
N12 B1 N11 106.6(2) . . ?
N12 B1 N13 108.3(2) . . ?
N12 B1 H1 111.5 . . ?
N13 B1 H1 111.5 . . ?
C26 C25 H25 119.6 . . ?
C26 C25 C24 120.7(5) . . ?
C24 C25 H25 119.6 . . ?
C25 C24 H24 119.7 . . ?
C23 C24 C25 120.6(5) . . ?
C23 C24 H24 119.7 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(5) . . ?
C24 C23 H23 119.9 . . ?
C23A C22A H22A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C21A C22A C23A 120.0(16) . . ?
C28A C27A H27A 120.5 . . ?
C26A C27A H27A 120.5 . . ?
C26A C27A C28A 119.0(16) . . ?
C23A C24A H24A 120.3 . . ?
C25A C24A H24A 120.3 . . ?
C25A C24A C23A 119.5(18) . . ?
C28A C29A H29A 119.9 . . ?
C20A C29A H29A 119.9 . . ?
C20A C29A C28A 120.1(17) . . ?
C27A C28A C29A 121.9(17) . . ?
C23A C28A C27A 122.6(17) . . ?
C23A C28A C29A 115.4(16) . . ?
C22A C23A C24A 121.2(17) . . ?
C22A C23A C28A 123.4(17) . . ?
C28A C23A C24A 115.3(17) . . ?
C24A C25A H25A 118.7 . . ?
C26A C25A C24A 123(3) . . ?
C26A C25A H25A 118.7 . . ?
C27A C26A H26A 119.5 . . ?
C25A C26A C27A 121(2) . . ?
C25A C26A H26A 119.5 . . ?
C22A C21A H21A 121.1 . . ?
C22A C21A C20A 117.8(19) . . ?
C20A C21A H21A 121.1 . . ?
C29A C20A C19 112.2(16) . . ?
C29A C20A C21A 123(2) . . ?
C21A C20A C19 124.6(17) . . ?
O3A Cl1A O4A 108.3(15) . . ?
O2A Cl1A O4A 106.5(11) . . ?
O2A Cl1A O3A 130.1(17) . . ?
O1A Cl1A O4A 99.4(7) . . ?
O1A Cl1A O3A 105.8(14) . . ?
O1A Cl1A O2A 102.6(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N4 N11 C6 -179.68(16) . . . . ?
Fe1 N4 N11 B1 3.9(3) . . . . ?
Fe1 N4 C4 C5 179.63(17) . . . . ?
Fe1 N5 N12 C9 -169.26(17) . . . . ?
Fe1 N5 N12 B1 5.7(3) . . . . ?
Fe1 N5 C7 C8 167.51(19) . . . . ?
Fe1 N6 N13 C12 -175.64(19) . . . . ?
Fe1 N6 N13 B1 5.9(3) . . . . ?
Fe1 N6 C10 C11 175.0(2) . . . . ?
Fe2 N9 C36 C37 4.0(3) . . . . ?
Fe2 N9 C36 C35 -173.9(2) . . . . ?
Fe2 N9 C32 C33 172.59(18) . . . . ?
Fe2 N10 C17 C18 -7.6(3) . . . . ?
Fe2 N10 C17 C16 174.2(2) . . . . ?
Fe2 N10 C13 C14 -174.58(17) . . . . ?
Fe2 N7 C31 C30 -46.4(2) . . . . ?
Fe2 N7 C38 C39 -168.66(17) . . . . ?
Fe2 N7 C37 C36 -43.2(2) . . . . ?
Fe2 N8 C30 C31 -39.5(2) . . . . ?
Fe2 N8 C19 C20 -163.1(3) . . . . ?
Fe2 N8 C19 C20A 176.0(9) . . . . ?
Fe2 N8 C18 C17 -45.6(2) . . . . ?
N9 C36 C37 N7 28.1(3) . . . . ?
N9 C36 C35 C34 0.9(4) . . . . ?
N9 C32 C33 C34 0.3(4) . . . . ?
N10 C17 C18 N8 37.4(3) . . . . ?
N10 C17 C16 C15 1.5(4) . . . . ?
N10 C13 C14 C15 0.0(4) . . . . ?
N4 N11 C6 C5 -0.1(3) . . . . ?
N4 N11 B1 N12 56.2(3) . . . . ?
N4 N11 B1 N13 -59.5(3) . . . . ?
N11 N4 C4 C5 -0.1(3) . . . . ?
N8 C30 C31 N7 60.1(2) . . . . ?
N8 C19 C20 C29 85.1(5) . . . . ?
N8 C19 C20 C21 -96.5(5) . . . . ?
N8 C19 C20A C29A 97.6(16) . . . . ?
N8 C19 C20A C21A -87(2) . . . . ?
N5 N12 C9 C8 -1.0(3) . . . . ?
N5 N12 B1 N11 -61.8(3) . . . . ?
N5 N12 B1 N13 53.2(3) . . . . ?
N5 C7 C8 C9 0.8(3) . . . . ?
N6 N13 C12 C11 -0.5(4) . . . . ?
N6 N13 B1 N11 54.0(3) . . . . ?
N6 N13 B1 N12 -60.6(3) . . . . ?
N6 C10 C11 C12 0.2(4) . . . . ?
N12 N5 C7 C8 -1.4(3) . . . . ?
N13 N6 C10 C11 -0.5(3) . . . . ?
N13 C12 C11 C10 0.2(4) . . . . ?
C17 N10 C13 C14 1.9(3) . . . . ?
C17 C16 C15 C14 0.5(4) . . . . ?
C39 C40 C41 C42 2.5(4) . . . . ?
C36 N9 C32 C33 -1.4(3) . . . . ?
C36 C35 C34 C33 -2.0(4) . . . . ?
C30 N8 C19 C20 75.7(4) . . . . ?
C30 N8 C19 C20A 54.8(9) . . . . ?
C30 N8 C18 C17 68.9(2) . . . . ?
C31 N7 C38 C39 71.1(3) . . . . ?
C31 N7 C37 C36 69.7(2) . . . . ?
C19 N8 C30 C31 86.0(2) . . . . ?
C19 N8 C18 C17 -168.59(19) . . . . ?
C19 C20 C29 C28 178.1(4) . . . . ?
C19 C20 C21 C22 -175.9(4) . . . . ?
C18 N8 C30 C31 -152.41(19) . . . . ?
C18 N8 C19 C20 -46.1(4) . . . . ?
C18 N8 C19 C20A -67.0(9) . . . . ?
C18 C17 C16 C15 -176.6(3) . . . . ?
C13 N10 C17 C18 175.5(2) . . . . ?
C13 N10 C17 C16 -2.7(3) . . . . ?
C13 C14 C15 C16 -1.2(4) . . . . ?
C38 N7 C31 C30 79.1(2) . . . . ?
C38 N7 C37 C36 -166.8(2) . . . . ?
C38 C39 C48 C47 -178.6(2) . . . . ?
C38 C39 C40 C41 175.8(2) . . . . ?
C47 C46 C45 C44 1.7(4) . . . . ?
C7 N5 N12 C9 1.4(3) . . . . ?
C7 N5 N12 B1 176.4(2) . . . . ?
C7 C8 C9 N12 0.1(3) . . . . ?
C48 C39 C38 N7 -86.1(3) . . . . ?
C48 C39 C40 C41 -1.5(4) . . . . ?
C48 C47 C42 C43 177.0(2) . . . . ?
C48 C47 C42 C41 -2.1(4) . . . . ?
C48 C47 C46 C45 -178.9(2) . . . . ?
C32 N9 C36 C37 178.7(2) . . . . ?
C32 N9 C36 C35 0.8(3) . . . . ?
C32 C33 C34 C35 1.4(4) . . . . ?
C37 N7 C31 C30 -158.92(19) . . . . ?
C37 N7 C38 C39 -51.1(3) . . . . ?
C37 C36 C35 C34 -176.8(2) . . . . ?
C40 C39 C38 N7 96.6(3) . . . . ?
C40 C39 C48 C47 -1.3(4) . . . . ?
C40 C41 C42 C47 -0.6(4) . . . . ?
C40 C41 C42 C43 -179.7(2) . . . . ?
C43 C44 C45 C46 -1.5(4) . . . . ?
C4 N4 N11 C6 0.1(3) . . . . ?
C4 N4 N11 B1 -176.3(2) . . . . ?
C4 C5 C6 N11 0.0(3) . . . . ?
C42 C47 C48 C39 3.1(4) . . . . ?
C42 C47 C46 C45 0.2(4) . . . . ?
C42 C43 C44 C45 -0.5(4) . . . . ?
C35 C36 C37 N7 -154.0(2) . . . . ?
C16 C17 C18 N8 -144.3(2) . . . . ?
C6 N11 B1 N12 -119.2(3) . . . . ?
C6 N11 B1 N13 125.1(3) . . . . ?
C6 C5 C4 N4 0.1(3) . . . . ?
C20 C29 C28 C27 -1.5(6) . . . . ?
C44 C43 C42 C47 2.3(4) . . . . ?
C44 C43 C42 C41 -178.7(2) . . . . ?
C46 C47 C48 C39 -177.8(2) . . . . ?
C46 C47 C42 C43 -2.1(4) . . . . ?
C46 C47 C42 C41 178.8(2) . . . . ?
C27 C22 C21 C20 -3.0(6) . . . . ?
C27 C22 C23 C24 2.4(5) . . . . ?
C27 C26 C25 C24 2.3(6) . . . . ?
C22 C27 C28 C29 0.9(5) . . . . ?
C22 C27 C26 C25 -1.1(6) . . . . ?
C10 N6 N13 C12 0.6(3) . . . . ?
C10 N6 N13 B1 -177.8(2) . . . . ?
C12 N13 B1 N11 -124.1(3) . . . . ?
C12 N13 B1 N12 121.3(3) . . . . ?
C9 N12 B1 N11 111.7(3) . . . . ?
C9 N12 B1 N13 -133.4(3) . . . . ?
C29 C20 C21 C22 2.4(7) . . . . ?
C21 C20 C29 C28 -0.2(7) . . . . ?
C21 C22 C23 C24 -174.6(3) . . . . ?
C28 C27 C22 C21 1.2(5) . . . . ?
C28 C27 C22 C23 -175.9(3) . . . . ?
C28 C27 C26 C25 173.4(4) . . . . ?
C26 C27 C22 C21 175.9(3) . . . . ?
C26 C27 C22 C23 -1.3(5) . . . . ?
C26 C27 C28 C29 -173.6(3) . . . . ?
C26 C25 C24 C23 -1.2(7) . . . . ?
B1 N11 C6 C5 175.7(3) . . . . ?
B1 N12 C9 C8 -174.9(3) . . . . ?
B1 N13 C12 C11 177.7(3) . . . . ?
C25 C24 C23 C22 -1.3(6) . . . . ?
C23 C22 C21 C20 174.1(4) . . . . ?
C22A C21A C20A C19 -177.7(15) . . . . ?
C22A C21A C20A C29A -3(3) . . . . ?
C27A C28A C23A C22A 179.2(15) . . . . ?
C27A C28A C23A C24A 3(2) . . . . ?
C24A C25A C26A C27A 3(3) . . . . ?
C29A C28A C23A C22A 2(3) . . . . ?
C29A C28A C23A C24A -174.2(14) . . . . ?
C28A C27A C26A C25A -1(2) . . . . ?
C28A C29A C20A C19 175.4(13) . . . . ?
C28A C29A C20A C21A 0(3) . . . . ?
C23A C22A C21A C20A 5(2) . . . . ?
C23A C24A C25A C26A -2(3) . . . . ?
C25A C24A C23A C22A -176.8(18) . . . . ?
C25A C24A C23A C28A -1(3) . . . . ?
C26A C27A C28A C29A 174.6(14) . . . . ?
C26A C27A C28A C23A -3(2) . . . . ?
C21A C22A C23A C24A 170.9(15) . . . . ?
C21A C22A C23A C28A -5(3) . . . . ?
C20A C29A C28A C27A -176.9(17) . . . . ?
C20A C29A C28A C23A 1(2) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 131 electrons were 
found in a volume of 538Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
8[CH3OH], 2[] per Formula Unit 
which account for 144 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 518 131 '8 CH3OH'
2 0.277 0.424 0.045 10 0 ' '
3 0.500 0.500 0.500 7 0 ' '
4 0.723 0.575 0.955 10 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-200K
_database_code_depnum_ccdc_archive 'CCDC 2220544'
loop_
_audit_author_name
_audit_author_address
'jia shuwen'
;Central China Normal University
China
;
_audit_update_record             
;
2023-12-28 deposited with the CCDC.	2024-01-09 downloaded from the CCDC.
;
_audit_creation_date             2023-12-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H88 B2 Fe4 N26, 2(Cl O4)'
_chemical_formula_sum            'C96 H88 B2 Cl2 Fe4 N26 O8'
_chemical_formula_weight         2049.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.684(2)
_cell_length_b                   14.378(3)
_cell_length_c                   16.243(3)
_cell_angle_alpha                107.075(9)
_cell_angle_beta                 94.534(10)
_cell_angle_gamma                104.418(9)
_cell_volume                     2492.0(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      52.139
_cell_measurement_theta_min      2.510
_shelx_estimated_absorpt_T_max   0.676
_shelx_estimated_absorpt_T_min   0.614
_exptl_absorpt_coefficient_mu    3.857
_exptl_absorpt_correction_T_max  0.7505
_exptl_absorpt_correction_T_min  0.3713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1058
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_av_unetI/netI     0.0923
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29759
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        51.248
_diffrn_reflns_theta_max         51.248
_diffrn_reflns_theta_min         2.510
_diffrn_ambient_temperature      200.0
_diffrn_detector                 'Bruker Photon III 28 detector'
_diffrn_detector_area_resol_mean ' 7.39 for PHOTON III'
_diffrn_detector_type            'Bruker Photon III 28'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  'Metaljet Helios MX'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_xray_symbol    'Ga K\a'
_diffrn_source                   'METALJET liquid metal X-ray source'
_diffrn_source_current           3.57
_diffrn_source_power             0.2497215
_diffrn_source_target            Ga
_diffrn_source_type              'Sealed X-ray tube'
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5173
_reflns_number_total             8127
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         8127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0790
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1392P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2063
_refine_ls_wR_factor_ref         0.2287
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C19(H19A,H19B), C30(H30A,H30B), C37(H37A,H37B), C18(H18A,
 H18B), C31(H31A,H31B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C32(H32), C11(H11), C10(H10), C48(H48), C4(H4), C40(H40), C21(H21),
 C6(H6), C12(H12), C9(H9), C29(H29), C13(H13), C41(H41), C8(H8), C46(H46),
 C45(H45), C43(H43), C5(H5), C15(H15), C14(H14), C44(H44), C22(H22), C33(H33),
 C27(H27), C35(H35), C16(H16), C25(H25), C26(H26), C24(H24), C34(H34)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe2 Fe 0.67856(7) 0.67897(5) 0.18646(4) 0.0550(3) Uani 1 1 d . . . . .
Fe1 Fe 0.69242(7) 0.32219(5) 0.01025(5) 0.0548(3) Uani 1 1 d . . . . .
Cl1 Cl 0.2041(2) 0.20701(15) 0.35517(14) 0.1065(6) Uani 1 1 d . . . . .
N5 N 0.8406(4) 0.3267(3) 0.0821(3) 0.0607(11) Uani 1 1 d . . . . .
N9 N 0.8182(4) 0.7804(3) 0.1448(3) 0.0648(12) Uani 1 1 d . . . . .
N2 N 0.4634(4) 0.3111(3) -0.1043(3) 0.0621(11) Uani 1 1 d . . . . .
N4 N 0.6785(4) 0.1767(3) -0.0505(3) 0.0596(11) Uani 1 1 d . . . . .
N6 N 0.5988(4) 0.2795(3) 0.0955(3) 0.0611(11) Uani 1 1 d . . . . .
N11 N 0.6941(4) 0.1159(3) -0.0029(3) 0.0646(12) Uani 1 1 d . . . . .
N7 N 0.6985(4) 0.8359(3) 0.2807(3) 0.0596(11) Uani 1 1 d . . . . .
N1 N 0.7063(4) 0.5455(3) 0.1050(3) 0.0642(12) Uani 1 1 d . . . . .
N8 N 0.7928(4) 0.6724(3) 0.3021(3) 0.0638(12) Uani 1 1 d . . . . .
N13 N 0.6244(4) 0.2088(3) 0.1281(3) 0.0694(13) Uani 1 1 d . . . . .
N10 N 0.5503(4) 0.5886(3) 0.2462(3) 0.0636(12) Uani 1 1 d . . . . .
N12 N 0.8407(4) 0.2503(3) 0.1167(3) 0.0668(12) Uani 1 1 d . . . . .
C2 C 0.5489(5) 0.3152(3) -0.0611(3) 0.0577(13) Uani 1 1 d . . . . .
C38 C 0.5874(5) 0.8458(4) 0.3180(3) 0.0646(14) Uani 1 1 d . . . . .
H38A H 0.561801 0.791604 0.344341 0.077 Uiso 1 1 calc R U . . .
H38B H 0.522949 0.834816 0.269824 0.077 Uiso 1 1 calc R U . . .
N3 N 0.8398(5) 0.3934(3) -0.1195(3) 0.0843(15) Uani 1 1 d . . . . .
C39 C 0.6011(5) 0.9470(4) 0.3862(3) 0.0661(15) Uani 1 1 d . . . . .
C7 C 0.9538(5) 0.3882(4) 0.1011(4) 0.0744(17) Uani 1 1 d . . . . .
H7 H 0.979691 0.447608 0.085106 0.089 Uiso 1 1 calc R U . . .
C1 C 0.7040(5) 0.4622(4) 0.0681(3) 0.0591(13) Uani 1 1 d . . . . .
C3 C 0.7845(5) 0.3659(4) -0.0718(4) 0.0620(14) Uani 1 1 d . . . . .
C32 C 0.9023(6) 0.7535(4) 0.0974(4) 0.0730(16) Uani 1 1 d . . . . .
H32 H 0.895691 0.683412 0.072753 0.088 Uiso 1 1 calc R U . . .
C11 C 0.4729(6) 0.2514(5) 0.1878(4) 0.0814(18) Uani 1 1 d . . . . .
H11 H 0.410965 0.255629 0.222056 0.098 Uiso 1 1 calc R U . . .
C19 C 0.9209(5) 0.6764(4) 0.2898(3) 0.0672(15) Uani 1 1 d . . . . .
H19A H 0.962880 0.745510 0.290190 0.081 Uiso 1 1 calc R U . . .
H19B H 0.920046 0.628489 0.231632 0.081 Uiso 1 1 calc R U . . .
C10 C 0.5075(6) 0.3051(4) 0.1300(4) 0.0721(16) Uani 1 1 d . . . . .
H10 H 0.471073 0.352662 0.117470 0.087 Uiso 1 1 calc R U . . .
C36 C 0.8292(5) 0.8807(4) 0.1792(4) 0.0706(16) Uani 1 1 d . . . . .
C48 C 0.6499(5) 0.9661(4) 0.4701(4) 0.0736(16) Uani 1 1 d . . . . .
H48 H 0.669477 0.912425 0.485548 0.088 Uiso 1 1 calc R U . . .
C4 C 0.6644(5) 0.1226(4) -0.1349(3) 0.0644(14) Uani 1 1 d . . . . .
H4 H 0.651513 0.146952 -0.182297 0.077 Uiso 1 1 calc R U . . .
C30 C 0.7850(5) 0.7586(4) 0.3766(3) 0.0725(16) Uani 1 1 d . . . . .
H30A H 0.848205 0.771789 0.426358 0.087 Uiso 1 1 calc R U . . .
H30B H 0.706227 0.741446 0.395595 0.087 Uiso 1 1 calc R U . . .
C20 C 0.9918(5) 0.6508(4) 0.3585(4) 0.0693(15) Uani 1 1 d . . . . .
C40 C 0.5645(6) 1.0245(4) 0.3641(4) 0.0795(17) Uani 1 1 d . . . . .
H40 H 0.529518 1.012181 0.305695 0.095 Uiso 1 1 calc R U . . .
C21 C 1.0136(6) 0.5553(5) 0.3378(4) 0.0795(17) Uani 1 1 d . . . . .
H21 H 0.982767 0.507572 0.281066 0.095 Uiso 1 1 calc R U . . .
C37 C 0.7331(5) 0.9072(4) 0.2307(4) 0.0714(16) Uani 1 1 d . . . . .
H37A H 0.763335 0.977673 0.271389 0.086 Uiso 1 1 calc R U . . .
H37B H 0.662243 0.902720 0.190481 0.086 Uiso 1 1 calc R U . . .
C18 C 0.7341(5) 0.5743(4) 0.3150(4) 0.0739(16) Uani 1 1 d . . . . .
H18A H 0.765047 0.576064 0.374162 0.089 Uiso 1 1 calc R U . . .
H18B H 0.753934 0.518258 0.271928 0.089 Uiso 1 1 calc R U . . .
C6 C 0.6889(5) 0.0226(4) -0.0591(4) 0.0759(17) Uani 1 1 d . . . . .
H6 H 0.696295 -0.034156 -0.042742 0.091 Uiso 1 1 calc R U . . .
C12 C 0.5482(6) 0.1917(5) 0.1836(4) 0.0826(19) Uani 1 1 d . . . . .
H12 H 0.546965 0.145300 0.214969 0.099 Uiso 1 1 calc R U . . .
C47 C 0.6735(6) 1.0620(4) 0.5365(4) 0.0762(17) Uani 1 1 d . . . . .
C9 C 0.9529(6) 0.2652(4) 0.1569(4) 0.0815(18) Uani 1 1 d . . . . .
H9 H 0.976762 0.223393 0.186490 0.098 Uiso 1 1 calc R U . . .
C31 C 0.8003(5) 0.8519(4) 0.3498(4) 0.0729(16) Uani 1 1 d . . . . .
H31A H 0.803189 0.910836 0.400998 0.087 Uiso 1 1 calc R U . . .
H31B H 0.876791 0.866454 0.327167 0.087 Uiso 1 1 calc R U . . .
C29 C 1.0347(5) 0.7181(5) 0.4414(4) 0.0762(16) Uani 1 1 d . . . . .
H29 H 1.022160 0.783363 0.455869 0.091 Uiso 1 1 calc R U . . .
C17 C 0.5990(6) 0.5544(4) 0.3045(4) 0.0706(15) Uani 1 1 d . . . . .
C13 C 0.4299(5) 0.5659(4) 0.2313(4) 0.0715(16) Uani 1 1 d . . . . .
H13 H 0.393043 0.587688 0.188932 0.086 Uiso 1 1 calc R U . . .
C41 C 0.5790(6) 1.1184(4) 0.4264(4) 0.0832(18) Uani 1 1 d . . . . .
H41 H 0.550695 1.168827 0.411530 0.100 Uiso 1 1 calc R U . . .
C8 C 1.0268(6) 0.3516(5) 0.1474(4) 0.089(2) Uani 1 1 d . . . . .
H8 H 1.110300 0.380047 0.168249 0.107 Uiso 1 1 calc R U . . .
C46 C 0.7348(6) 1.0829(5) 0.6214(4) 0.0843(19) Uani 1 1 d . . . . .
H46 H 0.758699 1.030455 0.636043 0.101 Uiso 1 1 calc R U . . .
C45 C 0.7607(6) 1.1768(6) 0.6829(4) 0.095(2) Uani 1 1 d . . . . .
H45 H 0.804231 1.190603 0.739091 0.114 Uiso 1 1 calc R U . . .
C43 C 0.6607(6) 1.2368(5) 0.5786(5) 0.094(2) Uani 1 1 d . . . . .
H43 H 0.635629 1.289716 0.565671 0.112 Uiso 1 1 calc R U . . .
C5 C 0.6715(6) 0.0244(4) -0.1430(4) 0.0789(18) Uani 1 1 d . . . . .
H5 H 0.665451 -0.029360 -0.195339 0.095 Uiso 1 1 calc R U . . .
C28 C 1.0979(5) 0.6920(5) 0.5065(4) 0.0769(17) Uani 1 1 d . . . . .
C15 C 0.4094(7) 0.4784(5) 0.3354(5) 0.093(2) Uani 1 1 d . . . . .
H15 H 0.361294 0.440723 0.365850 0.112 Uiso 1 1 calc R U . . .
C14 C 0.3581(6) 0.5123(5) 0.2753(5) 0.088(2) Uani 1 1 d . . . . .
H14 H 0.273585 0.498892 0.264022 0.106 Uiso 1 1 calc R U . . .
C44 C 0.7215(7) 1.2519(6) 0.6610(5) 0.102(3) Uani 1 1 d . . . . .
H44 H 0.737027 1.316416 0.704393 0.122 Uiso 1 1 calc R U . . .
C22 C 1.0782(6) 0.5295(5) 0.3974(4) 0.0862(18) Uani 1 1 d . . . . .
H22 H 1.093274 0.465150 0.380970 0.103 Uiso 1 1 calc R U . . .
C33 C 0.9964(6) 0.8229(5) 0.0835(4) 0.091(2) Uani 1 1 d . . . . .
H33 H 1.054585 0.801423 0.050934 0.109 Uiso 1 1 calc R U . . .
C42 C 0.6371(5) 1.1383(4) 0.5136(4) 0.0741(17) Uani 1 1 d . . . . .
C23 C 1.1222(6) 0.5971(5) 0.4823(4) 0.0773(17) Uani 1 1 d . . . . .
O3 O 0.1301(7) 0.1389(5) 0.3880(5) 0.176(3) Uani 1 1 d . . . . .
C27 C 1.1351(6) 0.7601(6) 0.5926(4) 0.093(2) Uani 1 1 d . . . . .
H27 H 1.115768 0.822718 0.608582 0.112 Uiso 1 1 calc R U . . .
C35 C 0.9215(6) 0.9550(5) 0.1678(5) 0.098(2) Uani 1 1 d . . . . .
H35 H 0.927520 1.024863 0.193442 0.118 Uiso 1 1 calc R U . . .
C16 C 0.5325(6) 0.5003(5) 0.3506(4) 0.0865(19) Uani 1 1 d . . . . .
H16 H 0.570900 0.478423 0.392190 0.104 Uiso 1 1 calc R U . . .
C25 C 1.2306(7) 0.6416(7) 0.6275(5) 0.112(3) Uani 1 1 d . . . . .
H25 H 1.278675 0.626496 0.668938 0.135 Uiso 1 1 calc R U . . .
C26 C 1.1988(7) 0.7353(7) 0.6527(5) 0.110(3) Uani 1 1 d . . . . .
H26 H 1.222211 0.779791 0.711259 0.132 Uiso 1 1 calc R U . . .
B1 B 0.7260(7) 0.1626(5) 0.0965(4) 0.0719(19) Uani 1 1 d . . . . .
H1 H 0.735991 0.111228 0.124543 0.086 Uiso 1 1 calc R U . . .
O1 O 0.2293(9) 0.3019(6) 0.4170(6) 0.219(4) Uani 1 1 d . . . . .
C24 C 1.1929(7) 0.5741(6) 0.5451(5) 0.105(2) Uani 1 1 d . . . . .
H24 H 1.213615 0.512058 0.529608 0.126 Uiso 1 1 calc R U . . .
O4 O 0.3082(8) 0.1796(7) 0.3393(7) 0.210(4) Uani 1 1 d . . . . .
C34 C 1.0046(7) 0.9252(6) 0.1182(6) 0.115(3) Uani 1 1 d . . . . .
H34 H 1.067359 0.974672 0.107872 0.138 Uiso 1 1 calc R U . . .
O2 O 0.1558(12) 0.2122(11) 0.2814(7) 0.302(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe2 N9 2.194(5) . ?
Fe2 N2 2.105(5) 2_665 ?
Fe2 N7 2.268(4) . ?
Fe2 N1 2.104(4) . ?
Fe2 N8 2.256(4) . ?
Fe2 N10 2.208(5) . ?
Fe1 N5 1.986(4) . ?
Fe1 N4 1.992(4) . ?
Fe1 N6 1.974(5) . ?
Fe1 C2 1.924(6) . ?
Fe1 C1 1.920(5) . ?
Fe1 C3 1.926(6) . ?
Cl1 O3 1.396(6) . ?
Cl1 O1 1.380(7) . ?
Cl1 O4 1.388(7) . ?
Cl1 O2 1.314(9) . ?
N5 N12 1.373(6) . ?
N5 C7 1.349(7) . ?
N9 C32 1.357(7) . ?
N9 C36 1.354(6) . ?
N2 C2 1.154(7) . ?
N4 N11 1.361(6) . ?
N4 C4 1.337(6) . ?
N6 N13 1.359(6) . ?
N6 C10 1.325(7) . ?
N11 C6 1.367(6) . ?
N11 B1 1.530(8) . ?
N7 C38 1.496(7) . ?
N7 C37 1.487(7) . ?
N7 C31 1.492(7) . ?
N1 C1 1.163(6) . ?
N8 C19 1.514(7) . ?
N8 C30 1.485(6) . ?
N8 C18 1.491(7) . ?
N13 C12 1.346(7) . ?
N13 B1 1.550(9) . ?
N10 C17 1.338(7) . ?
N10 C13 1.348(7) . ?
N12 C9 1.354(7) . ?
N12 B1 1.530(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.509(6) . ?
N3 C3 1.142(7) . ?
C39 C48 1.355(8) . ?
C39 C40 1.415(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.371(9) . ?
C11 H11 0.9500 . ?
C11 C10 1.404(8) . ?
C11 C12 1.366(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.523(8) . ?
C10 H10 0.9500 . ?
C36 C37 1.510(8) . ?
C36 C35 1.382(8) . ?
C48 H48 0.9500 . ?
C48 C47 1.425(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.404(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.502(8) . ?
C20 C21 1.406(8) . ?
C20 C29 1.373(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.391(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.371(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.518(8) . ?
C6 H6 0.9500 . ?
C6 C5 1.370(8) . ?
C12 H12 0.9500 . ?
C47 C46 1.414(9) . ?
C47 C42 1.403(9) . ?
C9 H9 0.9500 . ?
C9 C8 1.383(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C29 H29 0.9500 . ?
C29 C28 1.432(8) . ?
C17 C16 1.380(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.436(9) . ?
C8 H8 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.367(8) . ?
C45 H45 0.9500 . ?
C45 C44 1.394(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.396(10) . ?
C43 C42 1.441(8) . ?
C5 H5 0.9500 . ?
C28 C23 1.410(9) . ?
C28 C27 1.412(8) . ?
C15 H15 0.9500 . ?
C15 C14 1.372(9) . ?
C15 C16 1.379(9) . ?
C14 H14 0.9500 . ?
C44 H44 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.401(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(9) . ?
C23 C24 1.427(9) . ?
C27 H27 0.9500 . ?
C27 C26 1.363(10) . ?
C35 H35 0.9500 . ?
C35 C34 1.379(9) . ?
C16 H16 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.439(11) . ?
C25 C24 1.363(10) . ?
C26 H26 0.9500 . ?
B1 H1 1.0000 . ?
C24 H24 0.9500 . ?
C34 H34 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N9 Fe2 N7 75.58(15) . . ?
N9 Fe2 N8 97.77(17) . . ?
N9 Fe2 N10 172.39(15) . . ?
N2 Fe2 N9 94.58(17) 2_665 . ?
N2 Fe2 N7 91.67(15) 2_665 . ?
N2 Fe2 N8 163.31(17) 2_665 . ?
N2 Fe2 N10 90.73(18) 2_665 . ?
N1 Fe2 N9 94.21(17) . . ?
N1 Fe2 N2 98.91(16) . 2_665 ?
N1 Fe2 N7 165.91(17) . . ?
N1 Fe2 N8 91.36(16) . . ?
N1 Fe2 N10 90.33(17) . . ?
N8 Fe2 N7 80.64(15) . . ?
N10 Fe2 N7 98.86(15) . . ?
N10 Fe2 N8 76.00(17) . . ?
N5 Fe1 N4 86.79(16) . . ?
N6 Fe1 N5 89.12(19) . . ?
N6 Fe1 N4 88.48(18) . . ?
C2 Fe1 N5 178.78(18) . . ?
C2 Fe1 N4 92.02(18) . . ?
C2 Fe1 N6 91.2(2) . . ?
C2 Fe1 C3 89.1(2) . . ?
C1 Fe1 N5 93.90(19) . . ?
C1 Fe1 N4 179.30(19) . . ?
C1 Fe1 N6 91.4(2) . . ?
C1 Fe1 C2 87.3(2) . . ?
C1 Fe1 C3 87.7(2) . . ?
C3 Fe1 N5 90.7(2) . . ?
C3 Fe1 N4 92.35(19) . . ?
C3 Fe1 N6 179.13(18) . . ?
O1 Cl1 O3 106.8(5) . . ?
O1 Cl1 O4 111.2(6) . . ?
O4 Cl1 O3 110.3(5) . . ?
O2 Cl1 O3 114.5(7) . . ?
O2 Cl1 O1 107.7(8) . . ?
O2 Cl1 O4 106.3(7) . . ?
N12 N5 Fe1 119.6(3) . . ?
C7 N5 Fe1 133.1(4) . . ?
C7 N5 N12 107.0(4) . . ?
C32 N9 Fe2 126.4(4) . . ?
C36 N9 Fe2 115.7(4) . . ?
C36 N9 C32 117.4(5) . . ?
C2 N2 Fe2 172.3(4) . 2_665 ?
N11 N4 Fe1 119.7(3) . . ?
C4 N4 Fe1 132.3(4) . . ?
C4 N4 N11 107.8(4) . . ?
N13 N6 Fe1 119.5(4) . . ?
C10 N6 Fe1 132.6(4) . . ?
C10 N6 N13 107.9(5) . . ?
N4 N11 C6 108.6(4) . . ?
N4 N11 B1 118.6(4) . . ?
C6 N11 B1 132.5(5) . . ?
C38 N7 Fe2 113.5(3) . . ?
C37 N7 Fe2 105.8(3) . . ?
C37 N7 C38 111.2(4) . . ?
C37 N7 C31 110.1(4) . . ?
C31 N7 Fe2 104.0(3) . . ?
C31 N7 C38 111.9(4) . . ?
C1 N1 Fe2 166.1(4) . . ?
C19 N8 Fe2 114.1(3) . . ?
C30 N8 Fe2 104.8(3) . . ?
C30 N8 C19 112.5(4) . . ?
C30 N8 C18 110.1(5) . . ?
C18 N8 Fe2 106.0(3) . . ?
C18 N8 C19 109.1(4) . . ?
N6 N13 B1 119.0(5) . . ?
C12 N13 N6 108.3(5) . . ?
C12 N13 B1 132.7(5) . . ?
C17 N10 Fe2 115.6(4) . . ?
C17 N10 C13 117.2(5) . . ?
C13 N10 Fe2 127.2(4) . . ?
N5 N12 B1 118.3(4) . . ?
C9 N12 N5 109.1(4) . . ?
C9 N12 B1 132.2(5) . . ?
N2 C2 Fe1 179.4(5) . . ?
N7 C38 H38A 108.6 . . ?
N7 C38 H38B 108.6 . . ?
N7 C38 C39 114.5(4) . . ?
H38A C38 H38B 107.6 . . ?
C39 C38 H38A 108.6 . . ?
C39 C38 H38B 108.6 . . ?
C48 C39 C38 120.7(5) . . ?
C48 C39 C40 118.4(5) . . ?
C40 C39 C38 120.9(5) . . ?
N5 C7 H7 125.1 . . ?
N5 C7 C8 109.8(5) . . ?
C8 C7 H7 125.1 . . ?
N1 C1 Fe1 176.8(5) . . ?
N3 C3 Fe1 178.9(5) . . ?
N9 C32 H32 118.4 . . ?
N9 C32 C33 123.1(5) . . ?
C33 C32 H32 118.4 . . ?
C10 C11 H11 127.8 . . ?
C12 C11 H11 127.8 . . ?
C12 C11 C10 104.4(6) . . ?
N8 C19 H19A 108.6 . . ?
N8 C19 H19B 108.6 . . ?
N8 C19 C20 114.6(5) . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
N6 C10 C11 109.7(6) . . ?
N6 C10 H10 125.1 . . ?
C11 C10 H10 125.1 . . ?
N9 C36 C37 115.7(5) . . ?
N9 C36 C35 122.7(5) . . ?
C35 C36 C37 121.6(5) . . ?
C39 C48 H48 118.1 . . ?
C39 C48 C47 123.7(6) . . ?
C47 C48 H48 118.1 . . ?
N4 C4 H4 125.2 . . ?
N4 C4 C5 109.7(6) . . ?
C5 C4 H4 125.2 . . ?
N8 C30 H30A 109.7 . . ?
N8 C30 H30B 109.7 . . ?
N8 C30 C31 109.8(5) . . ?
H30A C30 H30B 108.2 . . ?
C31 C30 H30A 109.7 . . ?
C31 C30 H30B 109.7 . . ?
C21 C20 C19 119.7(5) . . ?
C29 C20 C19 121.9(5) . . ?
C29 C20 C21 118.5(6) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 121.1(6) . . ?
C41 C40 H40 119.5 . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.6(6) . . ?
C22 C21 H21 119.2 . . ?
N7 C37 C36 109.7(5) . . ?
N7 C37 H37A 109.7 . . ?
N7 C37 H37B 109.7 . . ?
C36 C37 H37A 109.7 . . ?
C36 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
N8 C18 H18A 109.4 . . ?
N8 C18 H18B 109.4 . . ?
N8 C18 C17 111.0(5) . . ?
H18A C18 H18B 108.0 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
N11 C6 H6 125.6 . . ?
N11 C6 C5 108.8(5) . . ?
C5 C6 H6 125.6 . . ?
N13 C12 C11 109.6(6) . . ?
N13 C12 H12 125.2 . . ?
C11 C12 H12 125.2 . . ?
C46 C47 C48 122.7(6) . . ?
C42 C47 C48 117.2(6) . . ?
C42 C47 C46 120.1(5) . . ?
N12 C9 H9 125.9 . . ?
N12 C9 C8 108.3(5) . . ?
C8 C9 H9 125.9 . . ?
N7 C31 C30 109.9(4) . . ?
N7 C31 H31A 109.7 . . ?
N7 C31 H31B 109.7 . . ?
C30 C31 H31A 109.7 . . ?
C30 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C20 C29 H29 119.3 . . ?
C20 C29 C28 121.4(6) . . ?
C28 C29 H29 119.3 . . ?
N10 C17 C18 116.0(5) . . ?
N10 C17 C16 123.3(6) . . ?
C16 C17 C18 120.6(6) . . ?
N10 C13 H13 118.8 . . ?
N10 C13 C14 122.3(6) . . ?
C14 C13 H13 118.8 . . ?
C40 C41 H41 120.4 . . ?
C40 C41 C42 119.2(6) . . ?
C42 C41 H41 120.4 . . ?
C7 C8 H8 127.1 . . ?
C9 C8 C7 105.9(5) . . ?
C9 C8 H8 127.1 . . ?
C47 C46 H46 119.2 . . ?
C45 C46 C47 121.5(7) . . ?
C45 C46 H46 119.2 . . ?
C46 C45 H45 120.8 . . ?
C46 C45 C44 118.4(7) . . ?
C44 C45 H45 120.8 . . ?
C44 C43 H43 121.1 . . ?
C44 C43 C42 117.7(7) . . ?
C42 C43 H43 121.1 . . ?
C4 C5 H5 127.4 . . ?
C6 C5 C4 105.2(5) . . ?
C6 C5 H5 127.4 . . ?
C23 C28 C29 118.5(5) . . ?
C23 C28 C27 121.1(6) . . ?
C27 C28 C29 120.5(6) . . ?
C14 C15 H15 120.8 . . ?
C14 C15 C16 118.4(7) . . ?
C16 C15 H15 120.8 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(6) . . ?
C15 C14 H14 120.1 . . ?
C45 C44 C43 123.2(6) . . ?
C45 C44 H44 118.4 . . ?
C43 C44 H44 118.4 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.7(6) . . ?
C23 C22 H22 119.7 . . ?
C32 C33 H33 120.8 . . ?
C32 C33 C34 118.3(6) . . ?
C34 C33 H33 120.8 . . ?
C47 C42 C41 120.2(5) . . ?
C47 C42 C43 118.9(6) . . ?
C41 C42 C43 120.8(6) . . ?
C28 C23 C24 118.6(6) . . ?
C22 C23 C28 119.3(6) . . ?
C22 C23 C24 122.1(7) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 C28 119.5(8) . . ?
C26 C27 H27 120.3 . . ?
C36 C35 H35 120.8 . . ?
C34 C35 C36 118.4(6) . . ?
C34 C35 H35 120.8 . . ?
C17 C16 H16 120.5 . . ?
C15 C16 C17 119.0(7) . . ?
C15 C16 H16 120.5 . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.1(7) . . ?
C27 C26 C25 119.9(7) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
N11 B1 N13 106.9(5) . . ?
N11 B1 N12 107.2(5) . . ?
N11 B1 H1 111.7 . . ?
N13 B1 H1 111.7 . . ?
N12 B1 N13 107.5(5) . . ?
N12 B1 H1 111.7 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(8) . . ?
C25 C24 H24 120.2 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(7) . . ?
C35 C34 H34 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe2 N9 C32 C33 -171.1(5) . . . . ?
Fe2 N9 C36 C37 -8.3(6) . . . . ?
Fe2 N9 C36 C35 172.2(5) . . . . ?
Fe2 N7 C38 C39 175.5(4) . . . . ?
Fe2 N7 C37 C36 -44.9(5) . . . . ?
Fe2 N7 C31 C30 -45.6(5) . . . . ?
Fe2 N8 C19 C20 -168.2(3) . . . . ?
Fe2 N8 C30 C31 -45.2(5) . . . . ?
Fe2 N8 C18 C17 -42.2(5) . . . . ?
Fe2 N10 C17 C18 -5.4(6) . . . . ?
Fe2 N10 C17 C16 177.3(4) . . . . ?
Fe2 N10 C13 C14 -177.1(4) . . . . ?
Fe1 N5 N12 C9 175.2(4) . . . . ?
Fe1 N5 N12 B1 1.4(6) . . . . ?
Fe1 N5 C7 C8 -173.7(4) . . . . ?
Fe1 N4 N11 C6 -175.6(3) . . . . ?
Fe1 N4 N11 B1 -1.9(6) . . . . ?
Fe1 N4 C4 C5 174.2(4) . . . . ?
Fe1 N6 N13 C12 -179.3(3) . . . . ?
Fe1 N6 N13 B1 -0.6(6) . . . . ?
Fe1 N6 C10 C11 179.5(4) . . . . ?
N5 N12 C9 C8 -0.7(7) . . . . ?
N5 N12 B1 N11 57.1(7) . . . . ?
N5 N12 B1 N13 -57.5(6) . . . . ?
N5 C7 C8 C9 -0.6(7) . . . . ?
N9 C32 C33 C34 -1.2(10) . . . . ?
N9 C36 C37 N7 37.2(7) . . . . ?
N9 C36 C35 C34 1.0(11) . . . . ?
N4 N11 C6 C5 0.7(6) . . . . ?
N4 N11 B1 N13 58.1(6) . . . . ?
N4 N11 B1 N12 -56.9(7) . . . . ?
N4 C4 C5 C6 0.8(7) . . . . ?
N6 N13 C12 C11 -0.2(6) . . . . ?
N6 N13 B1 N11 -57.1(6) . . . . ?
N6 N13 B1 N12 57.7(6) . . . . ?
N11 N4 C4 C5 -0.3(6) . . . . ?
N11 C6 C5 C4 -0.9(7) . . . . ?
N7 C38 C39 C48 -81.7(7) . . . . ?
N7 C38 C39 C40 97.7(6) . . . . ?
N8 C19 C20 C21 104.0(6) . . . . ?
N8 C19 C20 C29 -75.3(7) . . . . ?
N8 C30 C31 N7 64.9(6) . . . . ?
N8 C18 C17 N10 33.4(7) . . . . ?
N8 C18 C17 C16 -149.2(5) . . . . ?
N13 N6 C10 C11 0.9(6) . . . . ?
N10 C17 C16 C15 1.1(9) . . . . ?
N10 C13 C14 C15 -1.3(9) . . . . ?
N12 N5 C7 C8 0.2(6) . . . . ?
N12 C9 C8 C7 0.8(7) . . . . ?
C38 N7 C37 C36 -168.5(4) . . . . ?
C38 N7 C31 C30 77.2(5) . . . . ?
C38 C39 C48 C47 175.3(5) . . . . ?
C38 C39 C40 C41 -178.9(5) . . . . ?
C39 C48 C47 C46 -173.8(6) . . . . ?
C39 C48 C47 C42 3.9(9) . . . . ?
C39 C40 C41 C42 2.9(9) . . . . ?
C7 N5 N12 C9 0.3(6) . . . . ?
C7 N5 N12 B1 -173.5(5) . . . . ?
C32 N9 C36 C37 179.5(5) . . . . ?
C32 N9 C36 C35 0.0(9) . . . . ?
C32 C33 C34 C35 2.1(12) . . . . ?
C19 N8 C30 C31 79.4(6) . . . . ?
C19 N8 C18 C17 -165.5(4) . . . . ?
C19 C20 C21 C22 179.2(6) . . . . ?
C19 C20 C29 C28 177.9(5) . . . . ?
C10 N6 N13 C12 -0.4(5) . . . . ?
C10 N6 N13 B1 178.2(4) . . . . ?
C10 C11 C12 N13 0.8(6) . . . . ?
C36 N9 C32 C33 0.2(9) . . . . ?
C36 C35 C34 C33 -2.0(13) . . . . ?
C48 C39 C40 C41 0.6(9) . . . . ?
C48 C47 C46 C45 177.3(6) . . . . ?
C48 C47 C42 C41 -0.1(8) . . . . ?
C48 C47 C42 C43 -179.2(5) . . . . ?
C4 N4 N11 C6 -0.2(6) . . . . ?
C4 N4 N11 B1 173.4(5) . . . . ?
C30 N8 C19 C20 72.5(6) . . . . ?
C30 N8 C18 C17 70.6(5) . . . . ?
C20 C21 C22 C23 1.7(10) . . . . ?
C20 C29 C28 C23 3.9(9) . . . . ?
C20 C29 C28 C27 -176.3(6) . . . . ?
C40 C39 C48 C47 -4.1(9) . . . . ?
C40 C41 C42 C47 -3.1(9) . . . . ?
C40 C41 C42 C43 176.0(5) . . . . ?
C21 C20 C29 C28 -1.4(9) . . . . ?
C21 C22 C23 C28 0.9(9) . . . . ?
C21 C22 C23 C24 -178.0(7) . . . . ?
C37 N7 C38 C39 -65.4(6) . . . . ?
C37 N7 C31 C30 -158.6(4) . . . . ?
C37 C36 C35 C34 -178.5(7) . . . . ?
C18 N8 C19 C20 -49.9(6) . . . . ?
C18 N8 C30 C31 -158.8(5) . . . . ?
C18 C17 C16 C15 -176.1(6) . . . . ?
C6 N11 B1 N13 -130.1(6) . . . . ?
C6 N11 B1 N12 114.9(6) . . . . ?
C12 N13 B1 N11 121.1(6) . . . . ?
C12 N13 B1 N12 -124.1(6) . . . . ?
C12 C11 C10 N6 -1.0(6) . . . . ?
C47 C46 C45 C44 2.1(10) . . . . ?
C9 N12 B1 N11 -115.0(7) . . . . ?
C9 N12 B1 N13 130.4(6) . . . . ?
C31 N7 C38 C39 58.2(6) . . . . ?
C31 N7 C37 C36 66.9(5) . . . . ?
C29 C20 C21 C22 -1.4(9) . . . . ?
C29 C28 C23 C22 -3.6(9) . . . . ?
C29 C28 C23 C24 175.3(6) . . . . ?
C29 C28 C27 C26 -177.7(7) . . . . ?
C17 N10 C13 C14 1.8(7) . . . . ?
C13 N10 C17 C18 175.6(5) . . . . ?
C13 N10 C17 C16 -1.7(8) . . . . ?
C46 C47 C42 C41 177.5(6) . . . . ?
C46 C47 C42 C43 -1.5(9) . . . . ?
C46 C45 C44 C43 -2.2(11) . . . . ?
C28 C23 C24 C25 2.9(10) . . . . ?
C28 C27 C26 C25 1.8(11) . . . . ?
C14 C15 C16 C17 -0.5(9) . . . . ?
C44 C43 C42 C47 1.4(9) . . . . ?
C44 C43 C42 C41 -177.6(6) . . . . ?
C22 C23 C24 C25 -178.2(7) . . . . ?
C42 C47 C46 C45 -0.2(9) . . . . ?
C42 C43 C44 C45 0.4(10) . . . . ?
C23 C28 C27 C26 2.2(10) . . . . ?
C27 C28 C23 C22 176.6(6) . . . . ?
C27 C28 C23 C24 -4.5(10) . . . . ?
C35 C36 C37 N7 -143.3(6) . . . . ?
C16 C15 C14 C13 0.7(9) . . . . ?
C26 C25 C24 C23 0.9(11) . . . . ?
B1 N11 C6 C5 -171.7(6) . . . . ?
B1 N13 C12 C11 -178.6(5) . . . . ?
B1 N12 C9 C8 172.0(6) . . . . ?
C24 C25 C26 C27 -3.4(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-8CH3OH-165K
_database_code_depnum_ccdc_archive 'CCDC 2215522'
loop_
_audit_author_name
_audit_author_address
'jia shuwen'
;Central China Normal University
China
;
_audit_update_record             
;
2023-12-28 deposited with the CCDC.	2024-01-09 downloaded from the CCDC.
;
_audit_creation_date             2023-12-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H88 B2 Fe4 N26, 2(Cl O4)'
_chemical_formula_sum            'C96 H88 B2 Cl2 Fe4 N26 O8'
_chemical_formula_weight         2049.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0057(9)
_cell_length_b                   15.8520(14)
_cell_length_c                   17.6035(16)
_cell_angle_alpha                111.570(3)
_cell_angle_beta                 93.521(4)
_cell_angle_gamma                106.655(3)
_cell_volume                     2687.9(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    165
_cell_measurement_theta_max      57.05
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.694
_shelx_estimated_absorpt_T_min   0.634
_exptl_absorpt_coefficient_mu    3.576
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.3838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1626 before and 0.0951 after correction.
The Ratio of minimum to maximum transmission is 0.5109.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1058
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39555
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        51.243
_diffrn_reflns_theta_max         51.243
_diffrn_reflns_theta_min         2.390
_diffrn_ambient_temperature      165.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.2497215
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7563
_reflns_number_total             8821
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         8821
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0867P)²+2.3497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1562
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 O1-O2 = O1-O3 = O1-O4 = O2-O3 = O2-O4 = O3-O4
 2.35 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C53) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C57)
\\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C55) \\sim Ueq,
Uanis(C58) \\sim Ueq, Uanis(C56) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C49) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O2) \\sim
Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(H19C)=Sof(H19D)=Sof(C54)=Sof(C53)=Sof(H53)=Sof(C52)=Sof(C51)=Sof(H51)=
 Sof(C50)=Sof(H50)=Sof(C49)=Sof(H49)=Sof(C58)=Sof(H58)=Sof(C57)=Sof(C56)=
 Sof(H56)=Sof(C55)=Sof(H55)=1-FVAR(1)
 Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=Sof(C23)=
 Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=
 Sof(C28)=Sof(C29)=Sof(H29)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 B1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C19(H19C,H19D), C30(H30A,H30B), C31(H31A,
 H31B), C37(H37A,H37B), C38(H38A,H38B)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C32(H32), C33(H33), C34(H34), C35(H35),
  C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48),
 C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C53(H53),
  C51(H51), C50(H50), C49(H49), C58(H58), C56(H56), C55(H55)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.66591(4) 0.32994(3) 0.98952(3) 0.02987(15) Uani 1 1 d . . . . .
Fe2 Fe 0.31176(4) 0.34487(3) 0.80794(3) 0.02924(15) Uani 1 1 d . . . . .
N1 N 0.6973(3) 0.53600(19) 1.09980(17) 0.0352(6) Uani 1 1 d . . . . .
N2 N 0.4357(3) 0.31579(19) 0.87653(17) 0.0336(6) Uani 1 1 d . . . . .
N3 N 0.8333(3) 0.3845(2) 0.86957(18) 0.0420(7) Uani 1 1 d . . . . .
N4 N 0.6385(3) 0.19010(19) 0.92587(17) 0.0354(6) Uani 1 1 d . . . . .
N5 N 0.8255(3) 0.33696(19) 1.05662(17) 0.0373(6) Uani 1 1 d . . . . .
N6 N 0.5649(3) 0.2919(2) 1.06889(17) 0.0411(7) Uani 1 1 d . . . . .
N7 N 0.2674(3) 0.20533(19) 0.69740(16) 0.0352(6) Uani 1 1 d . . . . .
N8 N 0.2112(3) 0.3785(2) 0.71343(16) 0.0341(6) Uani 1 1 d . . . . .
N9 N 0.1446(3) 0.25069(19) 0.82774(16) 0.0349(6) Uani 1 1 d . . . . .
N10 N 0.4688(2) 0.41956(18) 0.76332(16) 0.0310(6) Uani 1 1 d . . . . .
N11 N 0.6499(3) 0.1349(2) 0.96702(18) 0.0425(7) Uani 1 1 d . . . . .
N12 N 0.8223(3) 0.2637(2) 1.08074(18) 0.0457(7) Uani 1 1 d . . . . .
N13 N 0.5931(3) 0.2304(2) 1.09817(18) 0.0495(8) Uani 1 1 d . . . . .
C1 C 0.6879(3) 0.4590(2) 1.0547(2) 0.0325(7) Uani 1 1 d . . . . .
C2 C 0.5214(3) 0.3209(2) 0.9217(2) 0.0309(7) Uani 1 1 d . . . . .
C3 C 0.7699(3) 0.3646(2) 0.9144(2) 0.0331(7) Uani 1 1 d . . . . .
C4 C 0.6090(3) 0.1333(2) 0.8451(2) 0.0379(8) Uani 1 1 d . . . . .
H4 H 0.595688 0.153515 0.801648 0.046 Uiso 1 1 calc R U . . .
C5 C 0.6004(4) 0.0395(3) 0.8335(2) 0.0468(9) Uani 1 1 d . . . . .
H5 H 0.580275 -0.015280 0.782445 0.056 Uiso 1 1 calc R U . . .
C6 C 0.6273(4) 0.0441(2) 0.9117(2) 0.0484(9) Uani 1 1 d . . . . .
H6 H 0.629768 -0.008247 0.925088 0.058 Uiso 1 1 calc R U . . .
C7 C 0.9483(3) 0.3935(3) 1.0750(2) 0.0433(8) Uani 1 1 d . . . . .
H7 H 0.978472 0.450695 1.065649 0.052 Uiso 1 1 calc R U . . .
C8 C 1.0257(4) 0.3568(3) 1.1096(3) 0.0609(11) Uani 1 1 d . . . . .
H8 H 1.116721 0.383112 1.127931 0.073 Uiso 1 1 calc R U . . .
C9 C 0.9449(5) 0.2758(3) 1.1121(2) 0.0601(12) Uani 1 1 d . . . . .
H9 H 0.969861 0.234204 1.132437 0.072 Uiso 1 1 calc R U . . .
C10 C 0.4737(4) 0.3202(3) 1.1077(3) 0.0576(11) Uani 1 1 d . . . . .
H10 H 0.435598 0.363263 1.098765 0.069 Uiso 1 1 calc R U . . .
C11 C 0.4432(6) 0.2771(3) 1.1632(3) 0.0801(16) Uani 1 1 d . . . . .
H11 H 0.382303 0.284944 1.198918 0.096 Uiso 1 1 calc R U . . .
C12 C 0.5194(5) 0.2211(3) 1.1553(3) 0.0724(14) Uani 1 1 d . . . . .
H12 H 0.520578 0.181894 1.185029 0.087 Uiso 1 1 calc R U . . .
C13 C 0.5905(3) 0.4184(2) 0.7713(2) 0.0352(7) Uani 1 1 d . . . . .
H13 H 0.614470 0.386707 0.803210 0.042 Uiso 1 1 calc R U . . .
C14 C 0.6822(3) 0.4618(3) 0.7346(2) 0.0425(8) Uani 1 1 d . . . . .
H14 H 0.767742 0.460415 0.741491 0.051 Uiso 1 1 calc R U . . .
C15 C 0.6468(4) 0.5071(3) 0.6877(3) 0.0496(9) Uani 1 1 d . . . . .
H15 H 0.707566 0.536847 0.661332 0.060 Uiso 1 1 calc R U . . .
C16 C 0.5224(4) 0.5088(3) 0.6796(2) 0.0467(9) Uani 1 1 d . . . . .
H16 H 0.496092 0.539197 0.647205 0.056 Uiso 1 1 calc R U . . .
C17 C 0.4362(3) 0.4658(2) 0.7191(2) 0.0350(7) Uani 1 1 d . . . . .
C18 C 0.3007(3) 0.4697(2) 0.7176(2) 0.0370(7) Uani 1 1 d . . . . .
H18A H 0.298425 0.523380 0.768432 0.044 Uiso 1 1 calc R U . . .
H18B H 0.273813 0.481487 0.668831 0.044 Uiso 1 1 calc R U . . .
C19 C 0.0823(3) 0.3899(3) 0.7300(2) 0.0394(8) Uani 1 1 d . . . . .
H19A H 0.090753 0.426923 0.790362 0.047 Uiso 0.820(8) 1 calc R U P A 1
H19B H 0.018288 0.325338 0.715097 0.047 Uiso 0.820(8) 1 calc R U P A 1
H19C H 0.027447 0.331895 0.735819 0.047 Uiso 0.180(8) 1 calc R U P A 2
H19D H 0.096282 0.445773 0.783252 0.047 Uiso 0.180(8) 1 calc R U P A 2
C30 C 0.1960(3) 0.2993(3) 0.6306(2) 0.0407(8) Uani 1 1 d . . . . .
H30A H 0.277266 0.311746 0.608894 0.049 Uiso 1 1 calc R U . . .
H30B H 0.126468 0.297212 0.590786 0.049 Uiso 1 1 calc R U . . .
C31 C 0.1633(3) 0.2038(3) 0.6385(2) 0.0413(8) Uani 1 1 d . . . . .
H31A H 0.080760 0.190566 0.658685 0.050 Uiso 1 1 calc R U . . .
H31B H 0.152436 0.151661 0.583290 0.050 Uiso 1 1 calc R U . . .
C32 C 0.0665(3) 0.2772(3) 0.8810(2) 0.0368(7) Uani 1 1 d . . . . .
H32 H 0.078877 0.343736 0.909488 0.044 Uiso 1 1 calc R U . . .
C33 C -0.0313(4) 0.2107(3) 0.8955(2) 0.0452(9) Uani 1 1 d . . . . .
H33 H -0.084768 0.231358 0.933615 0.054 Uiso 1 1 calc R U . . .
C34 C -0.0499(4) 0.1149(3) 0.8543(3) 0.0521(10) Uani 1 1 d . . . . .
H34 H -0.115651 0.068144 0.864039 0.062 Uiso 1 1 calc R U . . .
C35 C 0.0290(4) 0.0867(3) 0.7978(3) 0.0467(9) Uani 1 1 d . . . . .
H35 H 0.016470 0.020454 0.767379 0.056 Uiso 1 1 calc R U . . .
C36 C 0.1246(3) 0.1560(2) 0.7870(2) 0.0386(8) Uani 1 1 d . . . . .
C37 C 0.2170(4) 0.1304(2) 0.7300(2) 0.0427(8) Uani 1 1 d . . . . .
H37A H 0.289950 0.123982 0.760683 0.051 Uiso 1 1 calc R U . . .
H37B H 0.172303 0.067677 0.682940 0.051 Uiso 1 1 calc R U . . .
C38 C 0.3815(3) 0.1907(2) 0.6582(2) 0.0397(8) Uani 1 1 d . . . . .
H38A H 0.454587 0.208149 0.702986 0.048 Uiso 1 1 calc R U . . .
H38B H 0.406813 0.235931 0.630831 0.048 Uiso 1 1 calc R U . . .
C39 C 0.3617(3) 0.0902(3) 0.5949(2) 0.0401(8) Uani 1 1 d . . . . .
C40 C 0.4038(3) 0.0254(3) 0.6192(2) 0.0407(8) Uani 1 1 d . . . . .
H40 H 0.438736 0.044487 0.675974 0.049 Uiso 1 1 calc R U . . .
C41 C 0.3950(4) -0.0632(3) 0.5630(2) 0.0424(8) Uani 1 1 d . . . . .
H41 H 0.426270 -0.104548 0.580270 0.051 Uiso 1 1 calc R U . . .
C42 C 0.3395(3) -0.0935(3) 0.4791(2) 0.0403(8) Uani 1 1 d . . . . .
C43 C 0.3294(4) -0.1877(3) 0.4172(2) 0.0471(9) Uani 1 1 d . . . . .
H43 H 0.361357 -0.229927 0.432674 0.056 Uiso 1 1 calc R U . . .
C44 C 0.2739(4) -0.2146(3) 0.3372(2) 0.0492(9) Uani 1 1 d . . . . .
H44 H 0.267227 -0.275860 0.296515 0.059 Uiso 1 1 calc R U . . .
C45 C 0.2260(4) -0.1520(3) 0.3141(2) 0.0525(10) Uani 1 1 d . . . . .
H45 H 0.185208 -0.172635 0.258221 0.063 Uiso 1 1 calc R U . . .
C46 C 0.2373(4) -0.0626(3) 0.3705(2) 0.0508(9) Uani 1 1 d . . . . .
H46 H 0.206344 -0.021034 0.353405 0.061 Uiso 1 1 calc R U . . .
C47 C 0.2938(3) -0.0324(3) 0.4527(2) 0.0414(8) Uani 1 1 d . . . . .
C48 C 0.3101(4) 0.0619(3) 0.5140(2) 0.0447(8) Uani 1 1 d . . . . .
H48 H 0.283989 0.105583 0.497231 0.054 Uiso 1 1 calc R U . . .
B1 B 0.6924(5) 0.1836(3) 1.0627(3) 0.0515(11) Uani 1 1 d . . . . .
H1 H 0.700302 0.136343 1.086268 0.062 Uiso 1 1 calc R U . . .
C20 C 0.0301(7) 0.4400(6) 0.6831(5) 0.0363(16) Uani 0.820(8) 1 d . . P A 1
C21 C 0.0674(5) 0.5413(4) 0.7141(4) 0.0420(12) Uani 0.820(8) 1 d . . P A 1
H21 H 0.128491 0.579000 0.764470 0.050 Uiso 0.820(8) 1 calc R U P A 1
C22 C 0.0183(5) 0.5867(4) 0.6736(3) 0.0491(14) Uani 0.820(8) 1 d . . P A 1
H22 H 0.046517 0.654981 0.695729 0.059 Uiso 0.820(8) 1 calc R U P A 1
C23 C -0.0744(7) 0.5325(6) 0.5988(5) 0.0479(19) Uani 0.820(8) 1 d . . P A 1
C24 C -0.1329(6) 0.5795(6) 0.5606(4) 0.0599(19) Uani 0.820(8) 1 d . . P A 1
H24 H -0.104803 0.647784 0.582201 0.072 Uiso 0.820(8) 1 calc R U P A 1
C25 C -0.2271(7) 0.5276(8) 0.4944(5) 0.065(2) Uani 0.820(8) 1 d . . P A 1
H25 H -0.268780 0.558783 0.469917 0.078 Uiso 0.820(8) 1 calc R U P A 1
C26 C -0.2666(6) 0.4226(6) 0.4593(4) 0.0695(19) Uani 0.820(8) 1 d . . P A 1
H26 H -0.332360 0.385698 0.411108 0.083 Uiso 0.820(8) 1 calc R U P A 1
C27 C -0.2096(5) 0.3774(5) 0.4954(3) 0.0579(16) Uani 0.820(8) 1 d . . P A 1
H27 H -0.235933 0.309121 0.472440 0.070 Uiso 0.820(8) 1 calc R U P A 1
C28 C -0.1108(7) 0.4319(6) 0.5673(4) 0.045(2) Uani 0.820(8) 1 d . . P A 1
C29 C -0.0554(5) 0.3873(5) 0.6106(4) 0.0411(12) Uani 0.820(8) 1 d . . P A 1
H29 H -0.078973 0.319163 0.588001 0.049 Uiso 0.820(8) 1 calc R U P A 1
C54 C 0.014(4) 0.404(2) 0.664(2) 0.029(8) Uani 0.180(8) 1 d . U P A 2
C53 C 0.025(2) 0.497(2) 0.6785(17) 0.037(6) Uani 0.180(8) 1 d . U P A 2
H53 H 0.079598 0.545932 0.728287 0.045 Uiso 0.180(8) 1 calc R U P A 2
C52 C -0.043(2) 0.5267(19) 0.6225(16) 0.024(6) Uani 0.180(8) 1 d . U P A 2
C51 C -0.030(2) 0.6282(16) 0.6474(13) 0.044(6) Uani 0.180(8) 1 d . U P A 2
H51 H 0.028705 0.676513 0.696224 0.053 Uiso 0.180(8) 1 calc R U P A 2
C50 C -0.105(3) 0.651(2) 0.5970(17) 0.057(7) Uani 0.180(8) 1 d . U P A 2
H50 H -0.099570 0.716420 0.610945 0.069 Uiso 0.180(8) 1 calc R U P A 2
C49 C -0.183(5) 0.583(3) 0.531(3) 0.082(13) Uani 0.180(8) 1 d . U P A 2
H49 H -0.233385 0.602521 0.499058 0.098 Uiso 0.180(8) 1 calc R U P A 2
C58 C -0.203(3) 0.482(2) 0.4987(17) 0.048(6) Uani 0.180(8) 1 d . U P A 2
H58 H -0.260089 0.438125 0.447893 0.058 Uiso 0.180(8) 1 calc R U P A 2
C57 C -0.128(3) 0.449(2) 0.550(2) 0.036(9) Uani 0.180(8) 1 d . U P A 2
C56 C -0.136(2) 0.3561(19) 0.5320(15) 0.045(6) Uani 0.180(8) 1 d . U P A 2
H56 H -0.185097 0.307389 0.480049 0.054 Uiso 0.180(8) 1 calc R U P A 2
C55 C -0.077(2) 0.332(2) 0.5859(14) 0.039(6) Uani 0.180(8) 1 d . U P A 2
H55 H -0.095056 0.265352 0.573937 0.047 Uiso 0.180(8) 1 calc R U P A 2
Cl1 Cl 0.3715(2) 0.23140(15) 0.38675(15) 0.1248(7) Uani 1 1 d . U . B 1
O3 O 0.3705(6) 0.3028(3) 0.3597(3) 0.1292(18) Uani 1 1 d D U . B 1
O4 O 0.4593(7) 0.1872(5) 0.3534(4) 0.178(3) Uani 1 1 d D U . B 1
O1 O 0.3864(12) 0.2658(6) 0.4737(5) 0.279(5) Uani 1 1 d D U . B 1
O2 O 0.2453(8) 0.1567(7) 0.3540(8) 0.298(6) Uani 1 1 d D U . B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N4 2.002(3) . ?
Fe1 N5 2.007(3) . ?
Fe1 N6 1.994(3) . ?
Fe1 C1 1.876(3) . ?
Fe1 C2 1.867(3) . ?
Fe1 C3 1.929(4) . ?
Fe2 N1 2.022(3) 2_667 ?
Fe2 N2 2.024(3) . ?
Fe2 N7 2.240(3) . ?
Fe2 N8 2.246(3) . ?
Fe2 N9 2.150(3) . ?
Fe2 N10 2.164(3) . ?
N1 C1 1.155(4) . ?
N2 C2 1.160(4) . ?
N3 C3 1.154(4) . ?
N4 N11 1.350(4) . ?
N4 C4 1.331(4) . ?
N5 N12 1.368(4) . ?
N5 C7 1.332(5) . ?
N6 N13 1.355(4) . ?
N6 C10 1.339(5) . ?
N7 C31 1.486(4) . ?
N7 C37 1.487(4) . ?
N7 C38 1.504(4) . ?
N8 C18 1.470(4) . ?
N8 C19 1.513(4) . ?
N8 C30 1.495(4) . ?
N9 C32 1.345(4) . ?
N9 C36 1.347(4) . ?
N10 C13 1.345(4) . ?
N10 C17 1.345(4) . ?
N11 C6 1.348(5) . ?
N11 B1 1.547(5) . ?
N12 C9 1.358(5) . ?
N12 B1 1.538(6) . ?
N13 C12 1.353(5) . ?
N13 B1 1.531(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.399(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.359(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.384(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.355(7) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.389(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.365(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.385(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(5) . ?
C17 C18 1.508(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C19 C20 1.525(8) . ?
C19 C54 1.47(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.514(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32 0.9500 . ?
C32 C33 1.385(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.367(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.394(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.367(5) . ?
C36 C37 1.506(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.514(5) . ?
C39 C40 1.423(5) . ?
C39 C48 1.356(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.361(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.408(5) . ?
C42 C43 1.457(5) . ?
C42 C47 1.410(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.357(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.414(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.363(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.386(5) . ?
C47 C48 1.438(5) . ?
C48 H48 0.9500 . ?
B1 H1 1.0000 . ?
C20 C21 1.412(10) . ?
C20 C29 1.353(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.367(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.419(9) . ?
C23 C24 1.419(9) . ?
C23 C28 1.403(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.330(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.463(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.362(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.420(9) . ?
C28 C29 1.429(9) . ?
C29 H29 0.9500 . ?
C54 C53 1.36(4) . ?
C54 C55 1.49(4) . ?
C53 H53 0.9500 . ?
C53 C52 1.49(4) . ?
C52 C51 1.46(3) . ?
C52 C57 1.43(4) . ?
C51 H51 0.9500 . ?
C51 C50 1.39(3) . ?
C50 H50 0.9500 . ?
C50 C49 1.30(5) . ?
C49 H49 0.9500 . ?
C49 C58 1.43(5) . ?
C58 H58 0.9500 . ?
C58 C57 1.51(4) . ?
C57 C56 1.36(4) . ?
C56 H56 0.9500 . ?
C56 C55 1.35(3) . ?
C55 H55 0.9500 . ?
Cl1 O3 1.382(4) . ?
Cl1 O4 1.387(6) . ?
Cl1 O1 1.404(7) . ?
Cl1 O2 1.456(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Fe1 N5 87.49(11) . . ?
N6 Fe1 N4 87.30(11) . . ?
N6 Fe1 N5 88.50(12) . . ?
C1 Fe1 N4 176.40(12) . . ?
C1 Fe1 N5 91.64(12) . . ?
C1 Fe1 N6 89.18(12) . . ?
C1 Fe1 C3 91.92(13) . . ?
C2 Fe1 N4 90.75(12) . . ?
C2 Fe1 N5 176.72(12) . . ?
C2 Fe1 N6 94.19(13) . . ?
C2 Fe1 C1 90.29(13) . . ?
C2 Fe1 C3 88.33(13) . . ?
C3 Fe1 N4 91.56(12) . . ?
C3 Fe1 N5 88.95(12) . . ?
C3 Fe1 N6 177.25(13) . . ?
N1 Fe2 N2 96.86(11) 2_667 . ?
N1 Fe2 N7 165.26(11) 2_667 . ?
N1 Fe2 N8 90.40(10) 2_667 . ?
N1 Fe2 N9 93.70(11) 2_667 . ?
N1 Fe2 N10 95.94(11) 2_667 . ?
N2 Fe2 N7 94.36(10) . . ?
N2 Fe2 N8 166.31(10) . . ?
N2 Fe2 N9 93.04(10) . . ?
N2 Fe2 N10 91.22(10) . . ?
N7 Fe2 N8 80.65(10) . . ?
N9 Fe2 N7 76.15(10) . . ?
N9 Fe2 N8 98.07(10) . . ?
N9 Fe2 N10 168.92(10) . . ?
N10 Fe2 N7 93.33(10) . . ?
N10 Fe2 N8 76.45(10) . . ?
C1 N1 Fe2 167.1(3) . 2_667 ?
C2 N2 Fe2 164.7(3) . . ?
N11 N4 Fe1 119.8(2) . . ?
C4 N4 Fe1 133.2(2) . . ?
C4 N4 N11 107.0(3) . . ?
N12 N5 Fe1 119.2(2) . . ?
C7 N5 Fe1 133.1(2) . . ?
C7 N5 N12 106.8(3) . . ?
N13 N6 Fe1 119.5(2) . . ?
C10 N6 Fe1 133.1(3) . . ?
C10 N6 N13 107.2(3) . . ?
C31 N7 Fe2 105.20(19) . . ?
C31 N7 C37 110.3(3) . . ?
C31 N7 C38 112.3(3) . . ?
C37 N7 Fe2 104.48(19) . . ?
C37 N7 C38 109.5(3) . . ?
C38 N7 Fe2 114.7(2) . . ?
C18 N8 Fe2 104.73(19) . . ?
C18 N8 C19 109.7(2) . . ?
C18 N8 C30 110.4(2) . . ?
C19 N8 Fe2 114.04(19) . . ?
C30 N8 Fe2 106.80(19) . . ?
C30 N8 C19 111.0(3) . . ?
C32 N9 Fe2 126.4(2) . . ?
C32 N9 C36 118.2(3) . . ?
C36 N9 Fe2 115.1(2) . . ?
C13 N10 Fe2 126.3(2) . . ?
C13 N10 C17 118.5(3) . . ?
C17 N10 Fe2 115.1(2) . . ?
N4 N11 B1 118.5(3) . . ?
C6 N11 N4 109.2(3) . . ?
C6 N11 B1 132.1(3) . . ?
N5 N12 B1 118.4(3) . . ?
C9 N12 N5 108.5(3) . . ?
C9 N12 B1 132.9(3) . . ?
N6 N13 B1 119.1(3) . . ?
C12 N13 N6 108.9(4) . . ?
C12 N13 B1 132.0(4) . . ?
N1 C1 Fe1 174.2(3) . . ?
N2 C2 Fe1 176.5(3) . . ?
N3 C3 Fe1 178.9(3) . . ?
N4 C4 H4 125.0 . . ?
N4 C4 C5 110.1(3) . . ?
C5 C4 H4 125.0 . . ?
C4 C5 H5 127.7 . . ?
C6 C5 C4 104.6(3) . . ?
C6 C5 H5 127.7 . . ?
N11 C6 C5 109.1(3) . . ?
N11 C6 H6 125.4 . . ?
C5 C6 H6 125.4 . . ?
N5 C7 H7 124.9 . . ?
N5 C7 C8 110.1(4) . . ?
C8 C7 H7 124.9 . . ?
C7 C8 H8 127.1 . . ?
C9 C8 C7 105.8(4) . . ?
C9 C8 H8 127.1 . . ?
N12 C9 H9 125.6 . . ?
C8 C9 N12 108.8(4) . . ?
C8 C9 H9 125.6 . . ?
N6 C10 H10 125.1 . . ?
N6 C10 C11 109.8(4) . . ?
C11 C10 H10 125.1 . . ?
C10 C11 H11 127.4 . . ?
C12 C11 C10 105.3(4) . . ?
C12 C11 H11 127.4 . . ?
N13 C12 C11 108.9(4) . . ?
N13 C12 H12 125.6 . . ?
C11 C12 H12 125.6 . . ?
N10 C13 H13 118.9 . . ?
N10 C13 C14 122.2(3) . . ?
C14 C13 H13 118.9 . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.8(3) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(3) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.3(3) . . ?
C17 C16 H16 120.4 . . ?
N10 C17 C16 122.0(3) . . ?
N10 C17 C18 115.4(3) . . ?
C16 C17 C18 122.5(3) . . ?
N8 C18 C17 110.1(3) . . ?
N8 C18 H18A 109.6 . . ?
N8 C18 H18B 109.6 . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.2 . . ?
N8 C19 H19A 108.5 . . ?
N8 C19 H19B 108.5 . . ?
N8 C19 H19C 109.1 . . ?
N8 C19 H19D 109.1 . . ?
N8 C19 C20 115.1(4) . . ?
H19A C19 H19B 107.5 . . ?
H19C C19 H19D 107.8 . . ?
C20 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C54 C19 N8 112.7(14) . . ?
C54 C19 H19C 109.1 . . ?
C54 C19 H19D 109.1 . . ?
N8 C30 H30A 109.6 . . ?
N8 C30 H30B 109.6 . . ?
N8 C30 C31 110.1(3) . . ?
H30A C30 H30B 108.2 . . ?
C31 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
N7 C31 C30 110.4(3) . . ?
N7 C31 H31A 109.6 . . ?
N7 C31 H31B 109.6 . . ?
C30 C31 H31A 109.6 . . ?
C30 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
N9 C32 H32 119.0 . . ?
N9 C32 C33 122.1(3) . . ?
C33 C32 H32 119.0 . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.2(3) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 119.0(4) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 120.6 . . ?
C36 C35 C34 118.8(3) . . ?
C36 C35 H35 120.6 . . ?
N9 C36 C35 122.6(3) . . ?
N9 C36 C37 116.0(3) . . ?
C35 C36 C37 121.3(3) . . ?
N7 C37 C36 110.8(3) . . ?
N7 C37 H37A 109.5 . . ?
N7 C37 H37B 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
N7 C38 H38A 108.3 . . ?
N7 C38 H38B 108.3 . . ?
N7 C38 C39 116.1(3) . . ?
H38A C38 H38B 107.4 . . ?
C39 C38 H38A 108.3 . . ?
C39 C38 H38B 108.3 . . ?
C40 C39 C38 119.9(3) . . ?
C48 C39 C38 121.2(3) . . ?
C48 C39 C40 118.8(3) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 C39 121.5(3) . . ?
C41 C40 H40 119.2 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.8(3) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 C43 121.3(3) . . ?
C41 C42 C47 120.5(3) . . ?
C47 C42 C43 118.2(3) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.4(4) . . ?
C44 C43 H43 120.3 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.4(3) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 119.3 . . ?
C46 C45 C44 121.3(4) . . ?
C46 C45 H45 119.3 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.0(4) . . ?
C47 C46 H46 120.0 . . ?
C42 C47 C48 117.4(3) . . ?
C46 C47 C42 120.7(3) . . ?
C46 C47 C48 121.9(3) . . ?
C39 C48 C47 121.8(3) . . ?
C39 C48 H48 119.1 . . ?
C47 C48 H48 119.1 . . ?
N11 B1 H1 111.5 . . ?
N12 B1 N11 106.2(3) . . ?
N12 B1 H1 111.5 . . ?
N13 B1 N11 107.5(3) . . ?
N13 B1 N12 108.3(3) . . ?
N13 B1 H1 111.5 . . ?
C21 C20 C19 121.6(6) . . ?
C29 C20 C19 120.0(7) . . ?
C29 C20 C21 118.4(6) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 C20 121.9(6) . . ?
C22 C21 H21 119.0 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.5(6) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C24 120.3(7) . . ?
C28 C23 C22 117.9(7) . . ?
C28 C23 C24 121.7(8) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.7(8) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0(6) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.3(6) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.3(7) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C27 118.0(7) . . ?
C23 C28 C29 119.9(7) . . ?
C27 C28 C29 122.0(7) . . ?
C20 C29 C28 121.4(6) . . ?
C20 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C19 C54 C55 130(2) . . ?
C53 C54 C19 116(3) . . ?
C53 C54 C55 114(3) . . ?
C54 C53 H53 117.6 . . ?
C54 C53 C52 125(3) . . ?
C52 C53 H53 117.6 . . ?
C51 C52 C53 120(2) . . ?
C57 C52 C53 115(2) . . ?
C57 C52 C51 125(3) . . ?
C52 C51 H51 121.2 . . ?
C50 C51 C52 118(2) . . ?
C50 C51 H51 121.2 . . ?
C51 C50 H50 120.5 . . ?
C49 C50 C51 119(4) . . ?
C49 C50 H50 120.5 . . ?
C50 C49 H49 115.6 . . ?
C50 C49 C58 129(5) . . ?
C58 C49 H49 115.6 . . ?
C49 C58 H58 121.9 . . ?
C49 C58 C57 116(3) . . ?
C57 C58 H58 121.9 . . ?
C52 C57 C58 113(3) . . ?
C56 C57 C52 122(3) . . ?
C56 C57 C58 125(3) . . ?
C57 C56 H56 119.4 . . ?
C55 C56 C57 121(3) . . ?
C55 C56 H56 119.4 . . ?
C54 C55 H55 118.5 . . ?
C56 C55 C54 123(3) . . ?
C56 C55 H55 118.5 . . ?
O3 Cl1 O4 111.1(4) . . ?
O3 Cl1 O1 111.2(4) . . ?
O3 Cl1 O2 107.7(5) . . ?
O4 Cl1 O1 114.6(6) . . ?
O4 Cl1 O2 105.6(6) . . ?
O1 Cl1 O2 106.1(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N4 N11 C6 180.0(2) . . . . ?
Fe1 N4 N11 B1 -3.7(4) . . . . ?
Fe1 N4 C4 C5 -179.7(3) . . . . ?
Fe1 N5 N12 C9 169.5(2) . . . . ?
Fe1 N5 N12 B1 -6.0(4) . . . . ?
Fe1 N5 C7 C8 -168.0(3) . . . . ?
Fe1 N6 N13 C12 175.4(3) . . . . ?
Fe1 N6 N13 B1 -6.2(4) . . . . ?
Fe1 N6 C10 C11 -174.3(3) . . . . ?
Fe2 N7 C31 C30 46.4(3) . . . . ?
Fe2 N7 C37 C36 43.1(3) . . . . ?
Fe2 N7 C38 C39 168.2(2) . . . . ?
Fe2 N8 C18 C17 45.5(3) . . . . ?
Fe2 N8 C19 C20 163.3(4) . . . . ?
Fe2 N8 C19 C54 -175.3(12) . . . . ?
Fe2 N8 C30 C31 38.7(3) . . . . ?
Fe2 N9 C32 C33 -173.3(2) . . . . ?
Fe2 N9 C36 C35 174.6(3) . . . . ?
Fe2 N9 C36 C37 -3.5(4) . . . . ?
Fe2 N10 C13 C14 174.4(2) . . . . ?
Fe2 N10 C17 C16 -173.6(3) . . . . ?
Fe2 N10 C17 C18 8.1(4) . . . . ?
N4 N11 C6 C5 -0.2(4) . . . . ?
N4 N11 B1 N12 -56.5(4) . . . . ?
N4 N11 B1 N13 59.2(4) . . . . ?
N4 C4 C5 C6 -0.4(4) . . . . ?
N5 N12 C9 C8 1.1(4) . . . . ?
N5 N12 B1 N11 62.1(4) . . . . ?
N5 N12 B1 N13 -53.1(4) . . . . ?
N5 C7 C8 C9 -0.3(5) . . . . ?
N6 N13 C12 C11 -0.1(5) . . . . ?
N6 N13 B1 N11 -53.4(4) . . . . ?
N6 N13 B1 N12 60.9(4) . . . . ?
N6 C10 C11 C12 -0.5(6) . . . . ?
N7 C38 C39 C40 -97.5(4) . . . . ?
N7 C38 C39 C48 85.8(4) . . . . ?
N8 C19 C20 C21 -84.9(7) . . . . ?
N8 C19 C20 C29 95.9(6) . . . . ?
N8 C19 C54 C53 -99(3) . . . . ?
N8 C19 C54 C55 89(3) . . . . ?
N8 C30 C31 N7 -59.9(3) . . . . ?
N9 C32 C33 C34 -0.3(5) . . . . ?
N9 C36 C37 N7 -28.6(4) . . . . ?
N10 C13 C14 C15 -0.5(5) . . . . ?
N10 C17 C18 N8 -37.9(4) . . . . ?
N11 N4 C4 C5 0.3(4) . . . . ?
N12 N5 C7 C8 1.0(4) . . . . ?
N13 N6 C10 C11 0.4(5) . . . . ?
C4 N4 N11 C6 -0.1(4) . . . . ?
C4 N4 N11 B1 176.3(3) . . . . ?
C4 C5 C6 N11 0.4(4) . . . . ?
C6 N11 B1 N12 118.9(4) . . . . ?
C6 N11 B1 N13 -125.4(4) . . . . ?
C7 N5 N12 C9 -1.3(4) . . . . ?
C7 N5 N12 B1 -176.8(3) . . . . ?
C7 C8 C9 N12 -0.5(5) . . . . ?
C9 N12 B1 N11 -112.1(4) . . . . ?
C9 N12 B1 N13 132.7(4) . . . . ?
C10 N6 N13 C12 -0.2(4) . . . . ?
C10 N6 N13 B1 178.2(3) . . . . ?
C10 C11 C12 N13 0.4(6) . . . . ?
C12 N13 B1 N11 124.5(4) . . . . ?
C12 N13 B1 N12 -121.2(5) . . . . ?
C13 N10 C17 C16 2.2(5) . . . . ?
C13 N10 C17 C18 -176.1(3) . . . . ?
C13 C14 C15 C16 0.7(6) . . . . ?
C14 C15 C16 C17 0.5(6) . . . . ?
C15 C16 C17 N10 -2.0(6) . . . . ?
C15 C16 C17 C18 176.2(4) . . . . ?
C16 C17 C18 N8 143.8(3) . . . . ?
C17 N10 C13 C14 -1.0(5) . . . . ?
C18 N8 C19 C20 46.2(5) . . . . ?
C18 N8 C19 C54 67.6(12) . . . . ?
C18 N8 C30 C31 152.0(3) . . . . ?
C19 N8 C18 C17 168.3(3) . . . . ?
C19 N8 C30 C31 -86.2(3) . . . . ?
C19 C20 C21 C22 -178.2(5) . . . . ?
C19 C20 C29 C28 176.9(5) . . . . ?
C19 C54 C53 C52 -176(2) . . . . ?
C19 C54 C55 C56 177(2) . . . . ?
C30 N8 C18 C17 -69.1(3) . . . . ?
C30 N8 C19 C20 -76.1(5) . . . . ?
C30 N8 C19 C54 -54.7(12) . . . . ?
C31 N7 C37 C36 -69.5(4) . . . . ?
C31 N7 C38 C39 -71.7(4) . . . . ?
C32 N9 C36 C35 -0.2(5) . . . . ?
C32 N9 C36 C37 -178.3(3) . . . . ?
C32 C33 C34 C35 -0.9(6) . . . . ?
C33 C34 C35 C36 1.6(6) . . . . ?
C34 C35 C36 N9 -1.1(6) . . . . ?
C34 C35 C36 C37 177.0(4) . . . . ?
C35 C36 C37 N7 153.3(3) . . . . ?
C36 N9 C32 C33 0.9(5) . . . . ?
C37 N7 C31 C30 158.5(3) . . . . ?
C37 N7 C38 C39 51.2(4) . . . . ?
C38 N7 C31 C30 -79.0(3) . . . . ?
C38 N7 C37 C36 166.5(3) . . . . ?
C38 C39 C40 C41 -175.8(3) . . . . ?
C38 C39 C48 C47 178.4(3) . . . . ?
C39 C40 C41 C42 -2.1(5) . . . . ?
C40 C39 C48 C47 1.6(5) . . . . ?
C40 C41 C42 C43 179.6(3) . . . . ?
C40 C41 C42 C47 0.5(5) . . . . ?
C41 C42 C43 C44 179.2(3) . . . . ?
C41 C42 C47 C46 -179.0(3) . . . . ?
C41 C42 C47 C48 1.9(5) . . . . ?
C42 C43 C44 C45 -0.2(5) . . . . ?
C42 C47 C48 C39 -3.0(5) . . . . ?
C43 C42 C47 C46 1.9(5) . . . . ?
C43 C42 C47 C48 -177.2(3) . . . . ?
C43 C44 C45 C46 1.8(6) . . . . ?
C44 C45 C46 C47 -1.6(6) . . . . ?
C45 C46 C47 C42 -0.4(6) . . . . ?
C45 C46 C47 C48 178.7(3) . . . . ?
C46 C47 C48 C39 177.9(4) . . . . ?
C47 C42 C43 C44 -1.7(5) . . . . ?
C48 C39 C40 C41 1.0(5) . . . . ?
B1 N11 C6 C5 -175.9(4) . . . . ?
B1 N12 C9 C8 175.7(4) . . . . ?
B1 N13 C12 C11 -178.2(4) . . . . ?
C20 C21 C22 C23 0.9(8) . . . . ?
C21 C20 C29 C28 -2.3(9) . . . . ?
C21 C22 C23 C24 174.9(5) . . . . ?
C21 C22 C23 C28 -1.6(8) . . . . ?
C22 C23 C24 C25 -174.5(5) . . . . ?
C22 C23 C28 C27 176.0(5) . . . . ?
C22 C23 C28 C29 0.4(9) . . . . ?
C23 C24 C25 C26 -2.4(8) . . . . ?
C23 C28 C29 C20 1.6(9) . . . . ?
C24 C23 C28 C27 -0.4(10) . . . . ?
C24 C23 C28 C29 -176.0(5) . . . . ?
C24 C25 C26 C27 1.7(8) . . . . ?
C25 C26 C27 C28 -0.3(8) . . . . ?
C26 C27 C28 C23 -0.3(9) . . . . ?
C26 C27 C28 C29 175.2(5) . . . . ?
C27 C28 C29 C20 -173.9(6) . . . . ?
C28 C23 C24 C25 1.8(9) . . . . ?
C29 C20 C21 C22 1.1(9) . . . . ?
C54 C53 C52 C51 177(3) . . . . ?
C54 C53 C52 C57 2(4) . . . . ?
C53 C54 C55 C56 5(4) . . . . ?
C53 C52 C51 C50 -174(2) . . . . ?
C53 C52 C57 C58 176(2) . . . . ?
C53 C52 C57 C56 -5(4) . . . . ?
C52 C51 C50 C49 0(4) . . . . ?
C52 C57 C56 C55 8(4) . . . . ?
C51 C52 C57 C58 1(4) . . . . ?
C51 C52 C57 C56 -179(2) . . . . ?
C51 C50 C49 C58 -1(6) . . . . ?
C50 C49 C58 C57 3(6) . . . . ?
C49 C58 C57 C52 -2(4) . . . . ?
C49 C58 C57 C56 178(3) . . . . ?
C58 C57 C56 C55 -172(3) . . . . ?
C57 C52 C51 C50 0(4) . . . . ?
C57 C56 C55 C54 -8(4) . . . . ?
C55 C54 C53 C52 -2(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.490 543.7 111.9 ?
2 0.500 0.500 0.500 9.0 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 146 electrons were 
found in a volume of 552Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
8[CH3OH], 2[] per Formula Unit 
which account for 144 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 535 143 '8 CH3OH'
2 0.277 0.424 0.045 10 1 ' '
3 0.500 0.500 0.500 10 1 ' '
4 0.723 0.575 0.955 10 1 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
